N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

C25H23F5N8O3 — CID 172834045

About N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 172834045) has the molecular formula C25H23F5N8O3 and a molecular weight of 578.50 g/mol. Its IUPAC name is N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 172834045
• Molecular Formula: C25H23F5N8O3
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.18
• IUPAC Name: N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• SMILES: Cn1c(Nc2cc(C(F)(F)C(F)(F)F)n([C@H]3CCOC3)n2)nc2cnc(Oc3ccnc(NC(=O)C4CC4)c3)cc21
• InChI: InChI=1S/C25H23F5N8O3/c1-37-17-9-21(41-15-4-6-31-19(8-15)34-22(39)13-2-3-13)32-11-16(17)33-23(37)35-20-10-18(24(26,27)25(28,29)30)38(36-20)14-5-7-40-12-14/h4,6,8-11,13-14H,2-3,5,7,12H2,1H3,(H,31,34,39)(H,33,35,36)/t14-/m0/s1
• InChIKey: VXHVHNMPCFMYDA-AWEZNQCLSA-N
• XLogP: 5.06
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 172834045) is N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is Cn1c(Nc2cc(C(F)(F)C(F)(F)F)n([C@H]3CCOC3)n2)nc2cnc(Oc3ccnc(NC(=O)C4CC4)c3)cc21.

What is the InChIKey of N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is VXHVHNMPCFMYDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F5N8O3/c1-37-17-9-21(41-15-4-6-31-19(8-15)34-22(39)13-2-3-13)32-11-16(17)33-23(37)35-20-10-18(24(26,27)25(28,29)30)38(36-20)14-5-7-40-12-14/h4,6,8-11,13-14H,2-3,5,7,12H2,1H3,(H,31,34,39)(H,33,35,36)/t14-/m0/s1.

What are the key properties of N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 578.50 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 172834045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).