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

C29H35ClFN9O2 — CID 166507319

IUPACN-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-chloro-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)c(Cl)c21
InChIInChI=1S/C29H35ClFN9O2/c1-29(2,3)21-14-23(37-40(21)18-8-11-39(16-18)12-9-31)35-28-36-26-25(38(28)4)24(30)20(15-33-26)42-19-7-10-32-22(13-19)34-27(41)17-5-6-17/h7,10,13-15,17-18H,5-6,8-9,11-12,16H2,1-4H3,(H,32,34,41)(H,33,35,36,37)/t18-/m0/s1
InChIKeyBRMZZIBWVSRNSF-SFHVURJKSA-N
MW596.11 g/mol
LogP5.61
Rot. Bonds9

About N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-chloro-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-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 166507319) has the molecular formula C29H35ClFN9O2 and a molecular weight of 596.11 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-chloro-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]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
PubChem CID166507319
Molecular FormulaC29H35ClFN9O2
Molecular Weight596.11 g/mol
Exact Mass595.26
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-chloro-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)c(Cl)c21
InChIInChI=1S/C29H35ClFN9O2/c1-29(2,3)21-14-23(37-40(21)18-8-11-39(16-18)12-9-31)35-28-36-26-25(38(28)4)24(30)20(15-33-26)42-19-7-10-32-22(13-19)34-27(41)17-5-6-17/h7,10,13-15,17-18H,5-6,8-9,11-12,16H2,1-4H3,(H,32,34,41)(H,33,35,36,37)/t18-/m0/s1
InChIKeyBRMZZIBWVSRNSF-SFHVURJKSA-N
XLogP5.61
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.11
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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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]-7-chloro-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-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 166507319) is N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-chloro-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-chloro-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-chloro-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)c(Cl)c21.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is BRMZZIBWVSRNSF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H35ClFN9O2/c1-29(2,3)21-14-23(37-40(21)18-8-11-39(16-18)12-9-31)35-28-36-26-25(38(28)4)24(30)20(15-33-26)42-19-7-10-32-22(13-19)34-27(41)17-5-6-17/h7,10,13-15,17-18H,5-6,8-9,11-12,16H2,1-4H3,(H,32,34,41)(H,33,35,36,37)/t18-/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-chloro-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-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 596.11 g/mol, XLogP of 5.61, 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]-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 166507319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).