1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid

C40H42ClF3N6O5 — CID 146297179

About 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid

1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 146297179) has the molecular formula C40H42ClF3N6O5 and a molecular weight of 779.26 g/mol. Its IUPAC name is 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
• PubChem CID: 146297179
• Molecular Formula: C40H42ClF3N6O5
• Molecular Weight: 779.26 g/mol
• Exact Mass: 778.29
• IUPAC Name: 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4(C(=O)O)CCC4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C40H42ClF3N6O5/c1-54-36-22(19-45-21-24-11-15-33(51)47-24)10-13-32(49-36)29-9-4-8-28(34(29)41)25-6-3-7-27-26(25)12-14-31(27)48-35-30(40(42,43)44)18-23(37(50-35)55-2)20-46-39(38(52)53)16-5-17-39/h3-4,6-10,13,18,24,31,45-46H,5,11-12,14-17,19-21H2,1-2H3,(H,47,51)(H,48,50)(H,52,53)/t24?,31-/m0/s1
• InChIKey: BFHQLTNXNCDQRW-KEASEGHRSA-N
• XLogP: 7.06
• TPSA: 146.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.26
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid (CID 146297179) is 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4(C(=O)O)CCC4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?

The InChIKey is BFHQLTNXNCDQRW-KEASEGHRSA-N. The full InChI is InChI=1S/C40H42ClF3N6O5/c1-54-36-22(19-45-21-24-11-15-33(51)47-24)10-13-32(49-36)29-9-4-8-28(34(29)41)25-6-3-7-27-26(25)12-14-31(27)48-35-30(40(42,43)44)18-23(37(50-35)55-2)20-46-39(38(52)53)16-5-17-39/h3-4,6-10,13,18,24,31,45-46H,5,11-12,14-17,19-21H2,1-2H3,(H,47,51)(H,48,50)(H,52,53)/t24?,31-/m0/s1.

What are the key properties of 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?

1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 779.26 g/mol, XLogP of 7.06, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146297179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).