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

C28H35F2N9O2 — CID 157042181

IUPACN-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCN(CC(F)F)CC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C28H35F2N9O2/c1-17(40)33-24-13-19(6-9-31-24)41-20-12-21-26(32-15-20)35-27(37(21)5)34-25-14-22(28(2,3)4)39(36-25)18-7-10-38(11-8-18)16-23(29)30/h6,9,12-15,18,23H,7-8,10-11,16H2,1-5H3,(H,31,33,40)(H,32,34,35,36)
InChIKeyMDPNBZZSEOCEDE-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.25
Rot. Bonds8

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

N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042181) has the molecular formula C28H35F2N9O2 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-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)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042181
Molecular FormulaC28H35F2N9O2
Molecular Weight567.65 g/mol
Exact Mass567.29
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCN(CC(F)F)CC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C28H35F2N9O2/c1-17(40)33-24-13-19(6-9-31-24)41-20-12-21-26(32-15-20)35-27(37(21)5)34-25-14-22(28(2,3)4)39(36-25)18-7-10-38(11-8-18)16-23(29)30/h6,9,12-15,18,23H,7-8,10-11,16H2,1-5H3,(H,31,33,40)(H,32,34,35,36)
InChIKeyMDPNBZZSEOCEDE-UHFFFAOYSA-N
XLogP5.25
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.25
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-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-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)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157042181) is N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-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)piperidin-4-yl]pyrazol-3-yl]amino]-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)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCN(CC(F)F)CC5)n4)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is MDPNBZZSEOCEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N9O2/c1-17(40)33-24-13-19(6-9-31-24)41-20-12-21-26(32-15-20)35-27(37(21)5)34-25-14-22(28(2,3)4)39(36-25)18-7-10-38(11-8-18)16-23(29)30/h6,9,12-15,18,23H,7-8,10-11,16H2,1-5H3,(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)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-tert-butyl-1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 567.65 g/mol, XLogP of 5.25, 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-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).