(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide

C21H29N5O3S — CID 59543571

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)CC3CC3)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1
InChIInChI=1S/C21H29N5O3S/c1-14-9-19(26(24-14)16-3-2-4-16)25-11-17(30(28,29)12-15-5-6-15)10-18(25)20(27)23-21(13-22)7-8-21/h9,15-18H,2-8,10-12H2,1H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyLTEYRKKUJGRTPE-MSOLQXFVSA-N
MW431.56 g/mol
LogP1.86
Rot. Bonds7

About (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 59543571) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID59543571
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)CC3CC3)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1
InChIInChI=1S/C21H29N5O3S/c1-14-9-19(26(24-14)16-3-2-4-16)25-11-17(30(28,29)12-15-5-6-15)10-18(25)20(27)23-21(13-22)7-8-21/h9,15-18H,2-8,10-12H2,1H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyLTEYRKKUJGRTPE-MSOLQXFVSA-N
XLogP1.86
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide (CID 59543571) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)CC3CC3)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is LTEYRKKUJGRTPE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14-9-19(26(24-14)16-3-2-4-16)25-11-17(30(28,29)12-15-5-6-15)10-18(25)20(27)23-21(13-22)7-8-21/h9,15-18H,2-8,10-12H2,1H3,(H,23,27)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).