(11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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

C48H43ClF2N6O7S — CID 137499034

IUPAC(11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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
SMILESCOc1ccccc1-c1nccc([C@@H](F)Oc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1
InChIInChI=1S/C48H43ClF2N6O7S/c1-27-33-13-15-38(42(27)49)62-32(24-57-20-18-56(2)19-21-57)25-61-31-12-14-36(63-44(51)35-16-17-52-45(55-35)34-6-4-5-7-37(34)60-3)29(22-31)23-39(48(58)59)64-46-41-40(33)43(65-47(41)54-26-53-46)28-8-10-30(50)11-9-28/h4-17,22,26,32,39,44H,18-21,23-25H2,1-3H3,(H,58,59)/t32-,39-,44+/m1/s1
InChIKeySIXSQHRFFIXVNV-HHFHTGCCSA-N
MW921.42 g/mol
LogP9.10
Rot. Bonds9

About (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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

(11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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 (PubChem CID 137499034) has the molecular formula C48H43ClF2N6O7S and a molecular weight of 921.42 g/mol. Its IUPAC name is (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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.

Molecular Properties

Compound Name(11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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
PubChem CID137499034
Molecular FormulaC48H43ClF2N6O7S
Molecular Weight921.42 g/mol
Exact Mass920.26
IUPAC Name(11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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
SMILESCOc1ccccc1-c1nccc([C@@H](F)Oc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1
InChIInChI=1S/C48H43ClF2N6O7S/c1-27-33-13-15-38(42(27)49)62-32(24-57-20-18-56(2)19-21-57)25-61-31-12-14-36(63-44(51)35-16-17-52-45(55-35)34-6-4-5-7-37(34)60-3)29(22-31)23-39(48(58)59)64-46-41-40(33)43(65-47(41)54-26-53-46)28-8-10-30(50)11-9-28/h4-17,22,26,32,39,44H,18-21,23-25H2,1-3H3,(H,58,59)/t32-,39-,44+/m1/s1
InChIKeySIXSQHRFFIXVNV-HHFHTGCCSA-N
XLogP9.10
TPSA141.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.42
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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?
The IUPAC name of (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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 137499034) is (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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.
What is the SMILES notation for (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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?
The canonical SMILES for (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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 is COc1ccccc1-c1nccc([C@@H](F)Oc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO3)n1.
What is the InChIKey of (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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?
The InChIKey is SIXSQHRFFIXVNV-HHFHTGCCSA-N. The full InChI is InChI=1S/C48H43ClF2N6O7S/c1-27-33-13-15-38(42(27)49)62-32(24-57-20-18-56(2)19-21-57)25-61-31-12-14-36(63-44(51)35-16-17-52-45(55-35)34-6-4-5-7-37(34)60-3)29(22-31)23-39(48(58)59)64-46-41-40(33)43(65-47(41)54-26-53-46)28-8-10-30(50)11-9-28/h4-17,22,26,32,39,44H,18-21,23-25H2,1-3H3,(H,58,59)/t32-,39-,44+/m1/s1.
What are the key properties of (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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?
(11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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 has a molecular weight of 921.42 g/mol, XLogP of 9.10, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,20R)-23-chloro-14-[(R)-fluoro-[2-(2-methoxyphenyl)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 is sourced from PubChem (CID 137499034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).