(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C45H44ClF4N7O6S — CID 137499080

IUPAC(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
SMILESCc1c2ccc(c1Cl)N(CCN1CCN(C)CC1)CCOc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
InChIInChI=1S/C45H44ClF4N7O6S/c1-27-33-8-9-34(39(27)46)57(19-18-56-16-14-55(2)15-17-56)20-22-60-32-7-10-35(62-25-31-11-13-51-44(54-31)61-21-12-45(48,49)50)29(23-32)24-36(43(58)59)63-41-38-37(33)40(64-42(38)53-26-52-41)28-3-5-30(47)6-4-28/h3-11,13,23,26,36H,12,14-22,24-25H2,1-2H3,(H,58,59)/t36-/m1/s1
InChIKeySCQMQLUYSMYAQX-PSXMRANNSA-N
MW922.40 g/mol
LogP8.35
Rot. Bonds11

About (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 137499080) has the molecular formula C45H44ClF4N7O6S and a molecular weight of 922.40 g/mol. Its IUPAC name is (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

Compound Name(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
PubChem CID137499080
Molecular FormulaC45H44ClF4N7O6S
Molecular Weight922.40 g/mol
Exact Mass921.27
IUPAC Name(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
SMILESCc1c2ccc(c1Cl)N(CCN1CCN(C)CC1)CCOc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
InChIInChI=1S/C45H44ClF4N7O6S/c1-27-33-8-9-34(39(27)46)57(19-18-56-16-14-55(2)15-17-56)20-22-60-32-7-10-35(62-25-31-11-13-51-44(54-31)61-21-12-45(48,49)50)29(23-32)24-36(43(58)59)63-41-38-37(33)40(64-42(38)53-26-52-41)28-3-5-30(47)6-4-28/h3-11,13,23,26,36H,12,14-22,24-25H2,1-2H3,(H,58,59)/t36-/m1/s1
InChIKeySCQMQLUYSMYAQX-PSXMRANNSA-N
XLogP8.35
TPSA135.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.40
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid with MolForge

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Related Compounds

(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-20-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
CID 155058763
(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-oxo-21-(2-piperazin-1-ylethyl)-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
CID 137498678
(11R,20S)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
CID 137499041
(11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
CID 154620787
(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
CID 154608123
(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid;oxane
CID 167577019
(11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
CID 137498674
(11R)-23-chloro-14-[[2-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
CID 174157214
(11R,20R)-14-[[2-[2-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethoxy]ethoxy]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
CID 154608127
(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
CID 154620750
(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
CID 154620591
tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylate
CID 175808376

Frequently Asked Questions

What is the IUPAC name of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?
The IUPAC name of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 137499080) is (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.
What is the SMILES notation for (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?
The canonical SMILES for (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is Cc1c2ccc(c1Cl)N(CCN1CCN(C)CC1)CCOc1ccc(OCc3ccnc(OCCC(F)(F)F)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13.
What is the InChIKey of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?
The InChIKey is SCQMQLUYSMYAQX-PSXMRANNSA-N. The full InChI is InChI=1S/C45H44ClF4N7O6S/c1-27-33-8-9-34(39(27)46)57(19-18-56-16-14-55(2)15-17-56)20-22-60-32-7-10-35(62-25-31-11-13-51-44(54-31)61-21-12-45(48,49)50)29(23-32)24-36(43(58)59)63-41-38-37(33)40(64-42(38)53-26-52-41)28-3-5-30(47)6-4-28/h3-11,13,23,26,36H,12,14-22,24-25H2,1-2H3,(H,58,59)/t36-/m1/s1.
What are the key properties of (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?
(11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 922.40 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-23-chloro-3-(4-fluorophenyl)-24-methyl-21-[2-(4-methylpiperazin-1-yl)ethyl]-14-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]-10,18-dioxa-4-thia-6,8,21-triazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 137499080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).