N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C29H38FN9O2 — CID 157042494

IUPACN-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(CCF)C5)n4)n(C)c3c2C)ccn1
InChIInChI=1S/C29H38FN9O2/c1-18-22(41-21-7-10-31-24(13-21)33-19(2)40)15-32-27-26(18)37(6)28(35-27)34-25-14-23(29(3,4)5)39(36-25)17-20-8-11-38(16-20)12-9-30/h7,10,13-15,20H,8-9,11-12,16-17H2,1-6H3,(H,31,33,40)(H,32,34,35,36)/t20-/m1/s1
InChIKeyXERRSHHFBNVAKL-HXUWFJFHSA-N
MW563.68 g/mol
LogP4.95
Rot. Bonds9

About N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042494) has the molecular formula C29H38FN9O2 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042494
Molecular FormulaC29H38FN9O2
Molecular Weight563.68 g/mol
Exact Mass563.31
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(CCF)C5)n4)n(C)c3c2C)ccn1
InChIInChI=1S/C29H38FN9O2/c1-18-22(41-21-7-10-31-24(13-21)33-19(2)40)15-32-27-26(18)37(6)28(35-27)34-25-14-23(29(3,4)5)39(36-25)17-20-8-11-38(16-20)12-9-30/h7,10,13-15,20H,8-9,11-12,16-17H2,1-6H3,(H,31,33,40)(H,32,34,35,36)/t20-/m1/s1
InChIKeyXERRSHHFBNVAKL-HXUWFJFHSA-N
XLogP4.95
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157042494) is N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@@H]5CCN(CCF)C5)n4)n(C)c3c2C)ccn1.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is XERRSHHFBNVAKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38FN9O2/c1-18-22(41-21-7-10-31-24(13-21)33-19(2)40)15-32-27-26(18)37(6)28(35-27)34-25-14-23(29(3,4)5)39(36-25)17-20-8-11-38(16-20)12-9-30/h7,10,13-15,20H,8-9,11-12,16-17H2,1-6H3,(H,31,33,40)(H,32,34,35,36)/t20-/m1/s1.
What are the key properties of N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 563.68 g/mol, XLogP of 4.95, 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-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).