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

C27H33F2N9O3 — CID 157041513

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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([C@H]4CN(C)CC4(F)F)n3)n(C)c12
InChIInChI=1S/C27H33F2N9O3/c1-15(39)32-20-10-16(8-9-30-20)41-17-12-31-24-22(23(17)40-7)37(6)25(34-24)33-21-11-18(26(2,3)4)38(35-21)19-13-36(5)14-27(19,28)29/h8-12,19H,13-14H2,1-7H3,(H,30,32,39)(H,31,33,34,35)/t19-/m0/s1
InChIKeyPIRMKNQEBFRBHL-IBGZPJMESA-N
MW569.62 g/mol
LogP4.48
Rot. Bonds7

About N-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041513) has the molecular formula C27H33F2N9O3 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157041513
Molecular FormulaC27H33F2N9O3
Molecular Weight569.62 g/mol
Exact Mass569.27
IUPAC NameN-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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([C@H]4CN(C)CC4(F)F)n3)n(C)c12
InChIInChI=1S/C27H33F2N9O3/c1-15(39)32-20-10-16(8-9-30-20)41-17-12-31-24-22(23(17)40-7)37(6)25(34-24)33-21-11-18(26(2,3)4)38(35-21)19-13-36(5)14-27(19,28)29/h8-12,19H,13-14H2,1-7H3,(H,30,32,39)(H,31,33,34,35)/t19-/m0/s1
InChIKeyPIRMKNQEBFRBHL-IBGZPJMESA-N
XLogP4.48
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041513) is N-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-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([C@H]4CN(C)CC4(F)F)n3)n(C)c12.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is PIRMKNQEBFRBHL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33F2N9O3/c1-15(39)32-20-10-16(8-9-30-20)41-17-12-31-24-22(23(17)40-7)37(6)25(34-24)33-21-11-18(26(2,3)4)38(35-21)19-13-36(5)14-27(19,28)29/h8-12,19H,13-14H2,1-7H3,(H,30,32,39)(H,31,33,34,35)/t19-/m0/s1.
What are the key properties of N-[4-[2-[[5-tert-butyl-1-[(3S)-4,4-difluoro-1-methylpyrrolidin-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-[(3S)-4,4-difluoro-1-methylpyrrolidin-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 569.62 g/mol, XLogP of 4.48, 7 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-[(3S)-4,4-difluoro-1-methylpyrrolidin-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 157041513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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