(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

C25H27ClN6O3 — CID 71621863

IUPAC(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCOc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](O)C4)c(C)cn3n2)c1
InChIInChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)22(33)14-30)10-20(29-32)21-5-3-4-8-31(21)25(34)18-9-17(35-2)6-7-19(18)26/h6-7,9-10,12,16,21-22,33H,3-5,8,13-14H2,1-2H3/t16-,21+,22+/m1/s1
InChIKeyVZKFSGYKBYXYOF-XGRCMKMKSA-N
MW494.98 g/mol
LogP3.39
Rot. Bonds4

About (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 71621863) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID71621863
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCOc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](O)C4)c(C)cn3n2)c1
InChIInChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)22(33)14-30)10-20(29-32)21-5-3-4-8-31(21)25(34)18-9-17(35-2)6-7-19(18)26/h6-7,9-10,12,16,21-22,33H,3-5,8,13-14H2,1-2H3/t16-,21+,22+/m1/s1
InChIKeyVZKFSGYKBYXYOF-XGRCMKMKSA-N
XLogP3.39
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 71621863) is (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is COc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](O)C4)c(C)cn3n2)c1.
What is the InChIKey of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is VZKFSGYKBYXYOF-XGRCMKMKSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)22(33)14-30)10-20(29-32)21-5-3-4-8-31(21)25(34)18-9-17(35-2)6-7-19(18)26/h6-7,9-10,12,16,21-22,33H,3-5,8,13-14H2,1-2H3/t16-,21+,22+/m1/s1.
What are the key properties of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 494.98 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 71621863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).