N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C28H31F2N9O3 — CID 167271441

IUPACN-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCOc1c(Oc2ccnc(NC(C)=O)c2)cnc2nc(Nc3cc(C(C)(C)C)n(-c4ccn(CC(F)F)c4)n3)n(C)c12
InChIInChI=1S/C28H31F2N9O3/c1-16(40)33-22-11-18(7-9-31-22)42-19-13-32-26-24(25(19)41-6)37(5)27(35-26)34-23-12-20(28(2,3)4)39(36-23)17-8-10-38(14-17)15-21(29)30/h7-14,21H,15H2,1-6H3,(H,31,33,40)(H,32,34,35,36)
InChIKeyZDJVHBBJWAQURU-UHFFFAOYSA-N
MW579.61 g/mol
LogP5.42
Rot. Bonds9

About N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 167271441) has the molecular formula C28H31F2N9O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID167271441
Molecular FormulaC28H31F2N9O3
Molecular Weight579.61 g/mol
Exact Mass579.25
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCOc1c(Oc2ccnc(NC(C)=O)c2)cnc2nc(Nc3cc(C(C)(C)C)n(-c4ccn(CC(F)F)c4)n3)n(C)c12
InChIInChI=1S/C28H31F2N9O3/c1-16(40)33-22-11-18(7-9-31-22)42-19-13-32-26-24(25(19)41-6)37(5)27(35-26)34-23-12-20(28(2,3)4)39(36-23)17-8-10-38(14-17)15-21(29)30/h7-14,21H,15H2,1-6H3,(H,31,33,40)(H,32,34,35,36)
InChIKeyZDJVHBBJWAQURU-UHFFFAOYSA-N
XLogP5.42
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[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-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 167271441) is N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is COc1c(Oc2ccnc(NC(C)=O)c2)cnc2nc(Nc3cc(C(C)(C)C)n(-c4ccn(CC(F)F)c4)n3)n(C)c12.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is ZDJVHBBJWAQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O3/c1-16(40)33-22-11-18(7-9-31-22)42-19-13-32-26-24(25(19)41-6)37(5)27(35-26)34-23-12-20(28(2,3)4)39(36-23)17-8-10-38(14-17)15-21(29)30/h7-14,21H,15H2,1-6H3,(H,31,33,40)(H,32,34,35,36).
What are the key properties of N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 579.61 g/mol, XLogP of 5.42, 9 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-[1-(2,2-difluoroethyl)pyrrol-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 167271441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).