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

C29H36F3N9O2 — CID 157042259

IUPACN-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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(CC(F)(F)F)C5)n4)n(C)c3c2C)ccn1
InChIInChI=1S/C29H36F3N9O2/c1-17-21(43-20-7-9-33-23(11-20)35-18(2)42)13-34-26-25(17)39(6)27(37-26)36-24-12-22(28(3,4)5)41(38-24)15-19-8-10-40(14-19)16-29(30,31)32/h7,9,11-13,19H,8,10,14-16H2,1-6H3,(H,33,35,42)(H,34,36,37,38)/t19-/m0/s1
InChIKeyNTMWXYXDNSAYEZ-IBGZPJMESA-N
MW599.66 g/mol
LogP5.54
Rot. Bonds8

About N-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042259) has the molecular formula C29H36F3N9O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042259
Molecular FormulaC29H36F3N9O2
Molecular Weight599.66 g/mol
Exact Mass599.29
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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(CC(F)(F)F)C5)n4)n(C)c3c2C)ccn1
InChIInChI=1S/C29H36F3N9O2/c1-17-21(43-20-7-9-33-23(11-20)35-18(2)42)13-34-26-25(17)39(6)27(37-26)36-24-12-22(28(3,4)5)41(38-24)15-19-8-10-40(14-19)16-29(30,31)32/h7,9,11-13,19H,8,10,14-16H2,1-6H3,(H,33,35,42)(H,34,36,37,38)/t19-/m0/s1
InChIKeyNTMWXYXDNSAYEZ-IBGZPJMESA-N
XLogP5.54
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157042259) is N-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)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(CC(F)(F)F)C5)n4)n(C)c3c2C)ccn1.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is NTMWXYXDNSAYEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36F3N9O2/c1-17-21(43-20-7-9-33-23(11-20)35-18(2)42)13-34-26-25(17)39(6)27(37-26)36-24-12-22(28(3,4)5)41(38-24)15-19-8-10-40(14-19)16-29(30,31)32/h7,9,11-13,19H,8,10,14-16H2,1-6H3,(H,33,35,42)(H,34,36,37,38)/t19-/m0/s1.
What are the key properties of N-[4-[2-[[5-tert-butyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)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-[[(3S)-1-(2,2,2-trifluoroethyl)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 599.66 g/mol, XLogP of 5.54, 8 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-(2,2,2-trifluoroethyl)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 157042259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).