[(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate

C25H23F2N9O4 — CID 168774398

IUPAC[(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate
SMILESCn1c(Nc2cc3n(n2)CCCC3(F)F)nc2nc(Oc3ccnc(NC(=O)O[C@H]4CCOC4)c3)cc(C#N)c21
InChIInChI=1S/C25H23F2N9O4/c1-35-21-14(12-28)9-20(39-15-3-6-29-18(10-15)31-24(37)40-16-4-8-38-13-16)32-22(21)33-23(35)30-19-11-17-25(26,27)5-2-7-36(17)34-19/h3,6,9-11,16H,2,4-5,7-8,13H2,1H3,(H,29,31,37)(H,30,32,33,34)/t16-/m0/s1
InChIKeyZJXQZXWHSJOTJU-INIZCTEOSA-N
MW551.51 g/mol
LogP4.19
Rot. Bonds6

About [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate

[(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate (PubChem CID 168774398) has the molecular formula C25H23F2N9O4 and a molecular weight of 551.51 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate
PubChem CID168774398
Molecular FormulaC25H23F2N9O4
Molecular Weight551.51 g/mol
Exact Mass551.18
IUPAC Name[(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate
SMILESCn1c(Nc2cc3n(n2)CCCC3(F)F)nc2nc(Oc3ccnc(NC(=O)O[C@H]4CCOC4)c3)cc(C#N)c21
InChIInChI=1S/C25H23F2N9O4/c1-35-21-14(12-28)9-20(39-15-3-6-29-18(10-15)31-24(37)40-16-4-8-38-13-16)32-22(21)33-23(35)30-19-11-17-25(26,27)5-2-7-36(17)34-19/h3,6,9-11,16H,2,4-5,7-8,13H2,1H3,(H,29,31,37)(H,30,32,33,34)/t16-/m0/s1
InChIKeyZJXQZXWHSJOTJU-INIZCTEOSA-N
XLogP4.19
TPSA154.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate (CID 168774398) is [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate is Cn1c(Nc2cc3n(n2)CCCC3(F)F)nc2nc(Oc3ccnc(NC(=O)O[C@H]4CCOC4)c3)cc(C#N)c21.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate?
The InChIKey is ZJXQZXWHSJOTJU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23F2N9O4/c1-35-21-14(12-28)9-20(39-15-3-6-29-18(10-15)31-24(37)40-16-4-8-38-13-16)32-22(21)33-23(35)30-19-11-17-25(26,27)5-2-7-36(17)34-19/h3,6,9-11,16H,2,4-5,7-8,13H2,1H3,(H,29,31,37)(H,30,32,33,34)/t16-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate?
[(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate has a molecular weight of 551.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[4-[7-cyano-2-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-1-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]carbamate is sourced from PubChem (CID 168774398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).