6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile

C32H34F2N12O3 — CID 134455687

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C32H34F2N12O3/c1-44-42-30(41-43-44)19-7-6-8-20(28(19)48-3)36-21-15-25(38-24-11-10-23(22(16-35)37-24)45-13-12-18(17-45)47-2)39-31-27(21)40-32(29(33)34)46(31)26-9-4-5-14-49-26/h6-8,10-11,15,18,26,29H,4-5,9,12-14,17H2,1-3H3,(H2,36,37,38,39)/t18-,26?/m0/s1
InChIKeyWRLFUTLRVBTJJP-MDYZWHIJSA-N
MW672.70 g/mol
LogP5.25
Rot. Bonds10

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 134455687) has the molecular formula C32H34F2N12O3 and a molecular weight of 672.70 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID134455687
Molecular FormulaC32H34F2N12O3
Molecular Weight672.70 g/mol
Exact Mass672.28
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C32H34F2N12O3/c1-44-42-30(41-43-44)19-7-6-8-20(28(19)48-3)36-21-15-25(38-24-11-10-23(22(16-35)37-24)45-13-12-18(17-45)47-2)39-31-27(21)40-32(29(33)34)46(31)26-9-4-5-14-49-26/h6-8,10-11,15,18,26,29H,4-5,9,12-14,17H2,1-3H3,(H2,36,37,38,39)/t18-,26?/m0/s1
InChIKeyWRLFUTLRVBTJJP-MDYZWHIJSA-N
XLogP5.25
TPSA165.98 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (CID 134455687) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is WRLFUTLRVBTJJP-MDYZWHIJSA-N. The full InChI is InChI=1S/C32H34F2N12O3/c1-44-42-30(41-43-44)19-7-6-8-20(28(19)48-3)36-21-15-25(38-24-11-10-23(22(16-35)37-24)45-13-12-18(17-45)47-2)39-31-27(21)40-32(29(33)34)46(31)26-9-4-5-14-49-26/h6-8,10-11,15,18,26,29H,4-5,9,12-14,17H2,1-3H3,(H2,36,37,38,39)/t18-,26?/m0/s1.
What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 672.70 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134455687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).