2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

C28H31F2N11O — CID 170646265

IUPAC2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)N1CCN(c2cnc3c(c2)ncn3[C@H]2CCC[C@@H](Nc3ncc(C#N)c(-c4cnn(CC(F)F)c4)n3)C2)CC1
InChIInChI=1S/C28H31F2N11O/c1-18(42)38-5-7-39(8-6-38)23-10-24-27(32-14-23)41(17-34-24)22-4-2-3-21(9-22)36-28-33-12-19(11-31)26(37-28)20-13-35-40(15-20)16-25(29)30/h10,12-15,17,21-22,25H,2-9,16H2,1H3,(H,33,36,37)/t21-,22+/m1/s1
InChIKeyKUILUIOUIYBFBN-YADHBBJMSA-N
MW575.63 g/mol
LogP3.49
Rot. Bonds7

About 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (PubChem CID 170646265) has the molecular formula C28H31F2N11O and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
PubChem CID170646265
Molecular FormulaC28H31F2N11O
Molecular Weight575.63 g/mol
Exact Mass575.27
IUPAC Name2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)N1CCN(c2cnc3c(c2)ncn3[C@H]2CCC[C@@H](Nc3ncc(C#N)c(-c4cnn(CC(F)F)c4)n3)C2)CC1
InChIInChI=1S/C28H31F2N11O/c1-18(42)38-5-7-39(8-6-38)23-10-24-27(32-14-23)41(17-34-24)22-4-2-3-21(9-22)36-28-33-12-19(11-31)26(37-28)20-13-35-40(15-20)16-25(29)30/h10,12-15,17,21-22,25H,2-9,16H2,1H3,(H,33,36,37)/t21-,22+/m1/s1
InChIKeyKUILUIOUIYBFBN-YADHBBJMSA-N
XLogP3.49
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (CID 170646265) is 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is CC(=O)N1CCN(c2cnc3c(c2)ncn3[C@H]2CCC[C@@H](Nc3ncc(C#N)c(-c4cnn(CC(F)F)c4)n3)C2)CC1.
What is the InChIKey of 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The InChIKey is KUILUIOUIYBFBN-YADHBBJMSA-N. The full InChI is InChI=1S/C28H31F2N11O/c1-18(42)38-5-7-39(8-6-38)23-10-24-27(32-14-23)41(17-34-24)22-4-2-3-21(9-22)36-28-33-12-19(11-31)26(37-28)20-13-35-40(15-20)16-25(29)30/h10,12-15,17,21-22,25H,2-9,16H2,1H3,(H,33,36,37)/t21-,22+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile has a molecular weight of 575.63 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[6-(4-acetylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170646265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).