N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

C₃₀H₃₈FN₉O₃ — CID 157041857

About N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 157041857) has the molecular formula C₃₀H₃₈FN₉O₃ and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 157041857
• Molecular Formula: C₃₀H₃₈FN₉O₃
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.31
• IUPAC Name: N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
• SMILES: COc1c(Oc2ccnc(NC(=O)C3CC3)c2)cnc2nc(Nc3cc(C(C)(C)C)n([C@H]4CCN(CCF)C4)n3)n(C)c12
• InChI: InChI=1S/C30H38FN9O3/c1-30(2,3)22-15-24(37-40(22)19-9-12-39(17-19)13-10-31)35-29-36-27-25(38(29)4)26(42-5)21(16-33-27)43-20-8-11-32-23(14-20)34-28(41)18-6-7-18/h8,11,14-16,18-19H,6-7,9-10,12-13,17H2,1-5H3,(H,32,34,41)(H,33,35,36,37)/t19-/m0/s1
• InChIKey: QVUZCMUMZAMVBT-IBGZPJMESA-N
• XLogP: 4.97
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 157041857) is N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is COc1c(Oc2ccnc(NC(=O)C3CC3)c2)cnc2nc(Nc3cc(C(C)(C)C)n([C@H]4CCN(CCF)C4)n3)n(C)c12.

What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is QVUZCMUMZAMVBT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H38FN9O3/c1-30(2,3)22-15-24(37-40(22)19-9-12-39(17-19)13-10-31)35-29-36-27-25(38(29)4)26(42-5)21(16-33-27)43-20-8-11-32-23(14-20)34-28(41)18-6-7-18/h8,11,14-16,18-19H,6-7,9-10,12-13,17H2,1-5H3,(H,32,34,41)(H,33,35,36,37)/t19-/m0/s1.

What are the key properties of N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 591.69 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 157041857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157041857 — identifiers, structure, computed properties (public domain)

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