4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid

C26H25ClF2N6O2 — CID 170308132

About 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid

4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid (PubChem CID 170308132) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
• PubChem CID: 170308132
• Molecular Formula: C26H25ClF2N6O2
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.17
• IUPAC Name: 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
• SMILES: N#CC1(c2cc3c(NCCc4cccc(C(F)(F)C5CCN(C(=O)O)CC5)c4)ncnc3nc2Cl)CC1
• InChI: InChI=1S/C26H25ClF2N6O2/c27-21-20(25(14-30)7-8-25)13-19-22(32-15-33-23(19)34-21)31-9-4-16-2-1-3-18(12-16)26(28,29)17-5-10-35(11-6-17)24(36)37/h1-3,12-13,15,17H,4-11H2,(H,36,37)(H,31,32,33,34)
• InChIKey: UCYKHPAAYXDBFK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid (CID 170308132) is 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid is N#CC1(c2cc3c(NCCc4cccc(C(F)(F)C5CCN(C(=O)O)CC5)c4)ncnc3nc2Cl)CC1.

What is the InChIKey of 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

The InChIKey is UCYKHPAAYXDBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c27-21-20(25(14-30)7-8-25)13-19-22(32-15-33-23(19)34-21)31-9-4-16-2-1-3-18(12-16)26(28,29)17-5-10-35(11-6-17)24(36)37/h1-3,12-13,15,17H,4-11H2,(H,36,37)(H,31,32,33,34).

What are the key properties of 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid?

4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 526.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170308132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).