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

C29H36FN9O2 — CID 157041714

IUPACN-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(Nc2cc(C(C)(C)C)n([C@H]3CCN(CCF)C3)n2)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21
InChIInChI=1S/C29H36FN9O2/c1-29(2,3)23-15-25(36-39(23)19-8-11-38(17-19)12-9-30)34-28-35-26-22(37(28)4)13-21(16-32-26)41-20-7-10-31-24(14-20)33-27(40)18-5-6-18/h7,10,13-16,18-19H,5-6,8-9,11-12,17H2,1-4H3,(H,31,33,40)(H,32,34,35,36)/t19-/m0/s1
InChIKeyJMTBUVWAVDAJNY-IBGZPJMESA-N
MW561.67 g/mol
LogP4.96
Rot. Bonds9

About N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-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]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 157041714) has the molecular formula C29H36FN9O2 and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
PubChem CID157041714
Molecular FormulaC29H36FN9O2
Molecular Weight561.67 g/mol
Exact Mass561.30
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(Nc2cc(C(C)(C)C)n([C@H]3CCN(CCF)C3)n2)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21
InChIInChI=1S/C29H36FN9O2/c1-29(2,3)23-15-25(36-39(23)19-8-11-38(17-19)12-9-30)34-28-35-26-22(37(28)4)13-21(16-32-26)41-20-7-10-31-24(14-20)33-27(40)18-5-6-18/h7,10,13-16,18-19H,5-6,8-9,11-12,17H2,1-4H3,(H,31,33,40)(H,32,34,35,36)/t19-/m0/s1
InChIKeyJMTBUVWAVDAJNY-IBGZPJMESA-N
XLogP4.96
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-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]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 157041714) is N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-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]-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]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is Cn1c(Nc2cc(C(C)(C)C)n([C@H]3CCN(CCF)C3)n2)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is JMTBUVWAVDAJNY-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36FN9O2/c1-29(2,3)23-15-25(36-39(23)19-8-11-38(17-19)12-9-30)34-28-35-26-22(37(28)4)13-21(16-32-26)41-20-7-10-31-24(14-20)33-27(40)18-5-6-18/h7,10,13-16,18-19H,5-6,8-9,11-12,17H2,1-4H3,(H,31,33,40)(H,32,34,35,36)/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]-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]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 561.67 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 157041714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).