(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C47H52ClF4N7O7 — CID 146624972

About (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146624972) has the molecular formula C47H52ClF4N7O7 and a molecular weight of 938.42 g/mol. Its IUPAC name is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 146624972
• Molecular Formula: C47H52ClF4N7O7
• Molecular Weight: 938.42 g/mol
• Exact Mass: 937.36
• IUPAC Name: (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(OCC5CCCN5C(=O)OC(C)(C)C)nc4c3F)n2)cc1
• InChI: InChI=1S/C47H52ClF4N7O7/c1-27-21-36(57(24-29-10-14-32(63-6)15-11-29)25-30-12-16-33(64-7)17-13-30)53-41(38(27)47(50,51)52)37-35(48)22-34-40(39(37)49)54-43(55-42(34)58-20-19-56(44(60)61)23-28(58)2)65-26-31-9-8-18-59(31)45(62)66-46(3,4)5/h10-17,21-22,28,31H,8-9,18-20,23-26H2,1-7H3,(H,60,61)/t28-,31?/m0/s1
• InChIKey: OAYVSSCFSFGRKZ-NPHAVVRNSA-N
• XLogP: 10.00
• TPSA: 142.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.42
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146624972) is (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)cc4c(N5CCN(C(=O)O)C[C@@H]5C)nc(OCC5CCCN5C(=O)OC(C)(C)C)nc4c3F)n2)cc1.

What is the InChIKey of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is OAYVSSCFSFGRKZ-NPHAVVRNSA-N. The full InChI is InChI=1S/C47H52ClF4N7O7/c1-27-21-36(57(24-29-10-14-32(63-6)15-11-29)25-30-12-16-33(64-7)17-13-30)53-41(38(27)47(50,51)52)37-35(48)22-34-40(39(37)49)54-43(55-42(34)58-20-19-56(44(60)61)23-28(58)2)65-26-31-9-8-18-59(31)45(62)66-46(3,4)5/h10-17,21-22,28,31H,8-9,18-20,23-26H2,1-7H3,(H,60,61)/t28-,31?/m0/s1.

What are the key properties of (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 938.42 g/mol, XLogP of 10.00, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146624972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).