(11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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

C50H48Cl2F3N9O6S — CID 177028886

About (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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

(11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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 (PubChem CID 177028886) has the molecular formula C50H48Cl2F3N9O6S and a molecular weight of 1030.96 g/mol. Its IUPAC name is (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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.

Molecular Properties

• Compound Name: (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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
• PubChem CID: 177028886
• Molecular Formula: C50H48Cl2F3N9O6S
• Molecular Weight: 1030.96 g/mol
• Exact Mass: 1029.28
• IUPAC Name: (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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
• SMILES: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(NCC(F)(F)CN)nc3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C50H48Cl2F3N9O6S/c1-27-39-28(2)43(52)44(42(27)51)69-35(21-64-16-14-63(3)15-17-64)23-67-34-9-10-36(68-22-33-12-13-57-46(62-33)30-6-11-38(58-20-30)59-25-50(54,55)24-56)31(18-34)19-37(49(65)66)70-47-41-40(39)45(71-48(41)61-26-60-47)29-4-7-32(53)8-5-29/h4-13,18,20,26,35,37H,14-17,19,21-25,56H2,1-3H3,(H,58,59)(H,65,66)/t35-,37-/m1/s1
• InChIKey: KVFDBORWIMEJAD-ZEEKBPLESA-N
• XLogP: 8.99
• TPSA: 183.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.96
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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?

The IUPAC name of (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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 177028886) is (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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.

What is the SMILES notation for (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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?

The canonical SMILES for (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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 is Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(NCC(F)(F)CN)nc3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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?

The InChIKey is KVFDBORWIMEJAD-ZEEKBPLESA-N. The full InChI is InChI=1S/C50H48Cl2F3N9O6S/c1-27-39-28(2)43(52)44(42(27)51)69-35(21-64-16-14-63(3)15-17-64)23-67-34-9-10-36(68-22-33-12-13-57-46(62-33)30-6-11-38(58-20-30)59-25-50(54,55)24-56)31(18-34)19-37(49(65)66)70-47-41-40(39)45(71-48(41)61-26-60-47)29-4-7-32(53)8-5-29/h4-13,18,20,26,35,37H,14-17,19,21-25,56H2,1-3H3,(H,58,59)(H,65,66)/t35-,37-/m1/s1.

What are the key properties of (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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?

(11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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 has a molecular weight of 1030.96 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-14-[[2-[6-[(3-amino-2,2-difluoropropyl)amino]-3-pyridinyl]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 is sourced from PubChem (CID 177028886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).