(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C16H17N7OS — CID 120939551

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C16H17N7OS/c1-23-9-10(6-19-23)11-7-17-8-12(11)14(24)20-16-22-21-15(25-16)13-4-2-3-5-18-13/h2-6,9,11-12,17H,7-8H2,1H3,(H,20,22,24)/t11-,12+/m1/s1
InChIKeyCJTQLWDSOGSPPD-NEPJUHHUSA-N
MW355.43 g/mol
LogP1.28
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 120939551) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID120939551
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2nnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C16H17N7OS/c1-23-9-10(6-19-23)11-7-17-8-12(11)14(24)20-16-22-21-15(25-16)13-4-2-3-5-18-13/h2-6,9,11-12,17H,7-8H2,1H3,(H,20,22,24)/t11-,12+/m1/s1
InChIKeyCJTQLWDSOGSPPD-NEPJUHHUSA-N
XLogP1.28
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 120939551) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2nnc(-c3ccccn3)s2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is CJTQLWDSOGSPPD-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-23-9-10(6-19-23)11-7-17-8-12(11)14(24)20-16-22-21-15(25-16)13-4-2-3-5-18-13/h2-6,9,11-12,17H,7-8H2,1H3,(H,20,22,24)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 355.43 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120939551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).