trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide

C31H35ClFN5O3 — CID 146383515

About trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide

trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide (PubChem CID 146383515) has the molecular formula C31H35ClFN5O3 and a molecular weight of 580.10 g/mol. Its IUPAC name is trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide
• PubChem CID: 146383515
• Molecular Formula: C31H35ClFN5O3
• Molecular Weight: 580.10 g/mol
• Exact Mass: 579.24
• IUPAC Name: trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide
• SMILES: CO[C@H]1CC(C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccnc(C)c3)ccc2F)C1
• InChI: InChI=1S/C31H35ClFN5O3/c1-18-13-21(10-12-35-18)31(34,11-9-19-3-4-19)20-5-7-26(33)27(14-20)37-29(39)24-15-23(41-2)16-25(24)30(40)38-28-8-6-22(32)17-36-28/h5-8,10,12-14,17,19,23-25H,3-4,9,11,15-16,34H2,1-2H3,(H,37,39)(H,36,38,40)/t23-,24+,25?,31?/m1/s1
• InChIKey: IATSRPJZFUKAJM-FHGTVCTISA-N
• XLogP: 5.59
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.10
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide?

The IUPAC name of trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide (CID 146383515) is trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide.

What is the SMILES notation for trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide?

The canonical SMILES for trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide is CO[C@H]1CC(C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccnc(C)c3)ccc2F)C1.

What is the InChIKey of trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide?

The InChIKey is IATSRPJZFUKAJM-FHGTVCTISA-N. The full InChI is InChI=1S/C31H35ClFN5O3/c1-18-13-21(10-12-35-18)31(34,11-9-19-3-4-19)20-5-7-26(33)27(14-20)37-29(39)24-15-23(41-2)16-25(24)30(40)38-28-8-6-22(32)17-36-28/h5-8,10,12-14,17,19,23-25H,3-4,9,11,15-16,34H2,1-2H3,(H,37,39)(H,36,38,40)/t23-,24+,25?,31?/m1/s1.

What are the key properties of trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide?

trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide has a molecular weight of 580.10 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 146383515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).