N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C24H25ClF2N8O3 — CID 170109675

About N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 170109675) has the molecular formula C24H25ClF2N8O3 and a molecular weight of 546.97 g/mol. Its IUPAC name is N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 170109675
• Molecular Formula: C24H25ClF2N8O3
• Molecular Weight: 546.97 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• SMILES: COC1CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(C)(F)F)C1
• InChI: InChI=1S/C24H25ClF2N8O3/c1-12(36)30-18-9-14(5-6-28-18)38-16-11-29-22-21(20(16)25)34(3)23(32-22)31-19-10-17(24(2,26)27)35(33-19)13-7-15(8-13)37-4/h5-6,9-11,13,15H,7-8H2,1-4H3,(H,28,30,36)(H,29,31,32,33)
• InChIKey: BUYGGSOTTXXPOR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 170109675) is N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is COC1CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(C)(F)F)C1.

What is the InChIKey of N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is BUYGGSOTTXXPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N8O3/c1-12(36)30-18-9-14(5-6-28-18)38-16-11-29-22-21(20(16)25)34(3)23(32-22)31-19-10-17(24(2,26)27)35(33-19)13-7-15(8-13)37-4/h5-6,9-11,13,15H,7-8H2,1-4H3,(H,28,30,36)(H,29,31,32,33).

What are the key properties of N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 546.97 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-(3-methoxycyclobutyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 170109675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).