trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C26H21ClFN7O — CID 165132679

About trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165132679) has the molecular formula C26H21ClFN7O and a molecular weight of 501.95 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 165132679
• Molecular Formula: C26H21ClFN7O
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.15
• IUPAC Name: trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: N#Cc1ccc(Cl)c(F)c1[C@H]1C[C@@H]1C(=O)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1
• InChI: InChI=1S/C26H21ClFN7O/c27-20-5-3-15(9-29)24(25(20)28)18-7-19(18)26(36)34-22-8-21(31-13-32-22)30-10-17-12-35-11-16(14-1-2-14)4-6-23(35)33-17/h3-6,8,11-14,18-19H,1-2,7,10H2,(H2,30,31,32,34,36)/t18-,19-/m0/s1
• InChIKey: LILPHRWLSXTYPK-OALUTQOASA-N
• XLogP: 5.02
• TPSA: 108.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165132679) is trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is N#Cc1ccc(Cl)c(F)c1[C@H]1C[C@@H]1C(=O)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1.

What is the InChIKey of trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The InChIKey is LILPHRWLSXTYPK-OALUTQOASA-N. The full InChI is InChI=1S/C26H21ClFN7O/c27-20-5-3-15(9-29)24(25(20)28)18-7-19(18)26(36)34-22-8-21(31-13-32-22)30-10-17-12-35-11-16(14-1-2-14)4-6-23(35)33-17/h3-6,8,11-14,18-19H,1-2,7,10H2,(H2,30,31,32,34,36)/t18-,19-/m0/s1.

What are the key properties of trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(3-chloro-6-cyano-2-fluorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165132679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).