(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

C26H30N6O2 — CID 136929957

IUPAC(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
SMILESCc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C26H30N6O2/c1-17-16-19(8-9-20(17)26(34)31-14-4-2-3-5-15-31)29-24-23-22(11-13-28-25(23)33)32(30-24)21(10-12-27)18-6-7-18/h8-9,11,13,16,18,21H,2-7,10,14-15H2,1H3,(H,28,33)(H,29,30)/t21-/m0/s1
InChIKeyQMOFLCCHJKKOAI-NRFANRHFSA-N
MW458.57 g/mol
LogP4.66
Rot. Bonds6

About (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (PubChem CID 136929957) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
PubChem CID136929957
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
SMILESCc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C26H30N6O2/c1-17-16-19(8-9-20(17)26(34)31-14-4-2-3-5-15-31)29-24-23-22(11-13-28-25(23)33)32(30-24)21(10-12-27)18-6-7-18/h8-9,11,13,16,18,21H,2-7,10,14-15H2,1H3,(H,28,33)(H,29,30)/t21-/m0/s1
InChIKeyQMOFLCCHJKKOAI-NRFANRHFSA-N
XLogP4.66
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137310289
4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid
CID 136639083
(3S)-3-cyclopropyl-3-[3-[4-(3-fluoroazetidine-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929945
3-cyclopropyl-3-[3-[3-methyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281878
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281711
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281721
1-cyclohexyl-3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145906
3-[3-[4-[cyclopentyl(triazol-2-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 136639257
3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281752
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281751
(3S)-3-cyclopropyl-3-[3-[[(2R)-2-hydroxy-2-methyl-1,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281798
(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281786

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
The IUPAC name of (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (CID 136929957) is (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.
What is the SMILES notation for (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
The canonical SMILES for (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCCCC1.
What is the InChIKey of (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
The InChIKey is QMOFLCCHJKKOAI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17-16-19(8-9-20(17)26(34)31-14-4-2-3-5-15-31)29-24-23-22(11-13-28-25(23)33)32(30-24)21(10-12-27)18-6-7-18/h8-9,11,13,16,18,21H,2-7,10,14-15H2,1H3,(H,28,33)(H,29,30)/t21-/m0/s1.
What are the key properties of (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?
(3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile has a molecular weight of 458.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[4-(azepane-1-carbonyl)-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is sourced from PubChem (CID 136929957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).