trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C29H27FN4O2 — CID 156596068

About trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596068) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 156596068
• Molecular Formula: C29H27FN4O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.21
• IUPAC Name: trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cnc(-c2cc(C)c(-c3ccc(F)c(CNc4ccc([C@H]5C[C@@H]5C(=O)O)nc4)c3)c(C)c2)nc1
• InChI: InChI=1S/C29H27FN4O2/c1-16-12-33-28(34-13-16)20-8-17(2)27(18(3)9-20)19-4-6-25(30)21(10-19)14-31-22-5-7-26(32-15-22)23-11-24(23)29(35)36/h4-10,12-13,15,23-24,31H,11,14H2,1-3H3,(H,35,36)/t23-,24-/m0/s1
• InChIKey: BWENYHSMPNTSRR-ZEQRLZLVSA-N
• XLogP: 6.07
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596068) is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cnc(-c2cc(C)c(-c3ccc(F)c(CNc4ccc([C@H]5C[C@@H]5C(=O)O)nc4)c3)c(C)c2)nc1.

What is the InChIKey of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is BWENYHSMPNTSRR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-16-12-33-28(34-13-16)20-8-17(2)27(18(3)9-20)19-4-6-25(30)21(10-19)14-31-22-5-7-26(32-15-22)23-11-24(23)29(35)36/h4-10,12-13,15,23-24,31H,11,14H2,1-3H3,(H,35,36)/t23-,24-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 482.56 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(5-methylpyrimidin-2-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).