(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C26H30N6O3 — CID 71621404

IUPAC(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(C)ccc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1
InChIInChI=1S/C26H30N6O3/c1-16-7-8-19(23(10-16)35-3)26(34)31-9-5-4-6-21(31)20-11-24-28-25(17(2)13-32(24)29-20)30-14-18(12-27)22(33)15-30/h7-8,10-11,13,18,21-22,33H,4-6,9,14-15H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyKAOQKZMEHBNXLD-COPCDDAFSA-N
MW474.57 g/mol
LogP3.04
Rot. Bonds4

About (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 71621404) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID71621404
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(C)ccc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1
InChIInChI=1S/C26H30N6O3/c1-16-7-8-19(23(10-16)35-3)26(34)31-9-5-4-6-21(31)20-11-24-28-25(17(2)13-32(24)29-20)30-14-18(12-27)22(33)15-30/h7-8,10-11,13,18,21-22,33H,4-6,9,14-15H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyKAOQKZMEHBNXLD-COPCDDAFSA-N
XLogP3.04
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 71622005
1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123855816
1-[2-[1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 78137290
[2-[5-(3-hydroxy-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 123357735
4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 78137234
(3S,4R)-1-[2-[(2S)-1-(3-chloro-2,4,5-trifluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 71622004
(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 71622552
N-[4-chloro-2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030272
(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996401
4-hydroxy-1-[6-methyl-2-(1-methylpiperidin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996183
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
[(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 131996253

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 71621404) is (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is COc1cc(C)ccc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is KAOQKZMEHBNXLD-COPCDDAFSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-7-8-19(23(10-16)35-3)26(34)31-9-5-4-6-21(31)20-11-24-28-25(17(2)13-32(24)29-20)30-14-18(12-27)22(33)15-30/h7-8,10-11,13,18,21-22,33H,4-6,9,14-15H2,1-3H3/t18-,21+,22+/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 474.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 71621404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).