(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide

C14H16F3N5OS — CID 120933772

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2nc(C(F)(F)F)cs2)cn1
InChIInChI=1S/C14H16F3N5OS/c1-22-6-8(2-20-22)9-3-18-4-10(9)13(23)19-5-12-21-11(7-24-12)14(15,16)17/h2,6-7,9-10,18H,3-5H2,1H3,(H,19,23)/t9-,10+/m1/s1
InChIKeyKIOVXXOMVOQKMD-ZJUUUORDSA-N
MW359.38 g/mol
LogP1.51
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 120933772) has the molecular formula C14H16F3N5OS and a molecular weight of 359.38 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID120933772
Molecular FormulaC14H16F3N5OS
Molecular Weight359.38 g/mol
Exact Mass359.10
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2nc(C(F)(F)F)cs2)cn1
InChIInChI=1S/C14H16F3N5OS/c1-22-6-8(2-20-22)9-3-18-4-10(9)13(23)19-5-12-21-11(7-24-12)14(15,16)17/h2,6-7,9-10,18H,3-5H2,1H3,(H,19,23)/t9-,10+/m1/s1
InChIKeyKIOVXXOMVOQKMD-ZJUUUORDSA-N
XLogP1.51
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide (CID 120933772) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2nc(C(F)(F)F)cs2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is KIOVXXOMVOQKMD-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16F3N5OS/c1-22-6-8(2-20-22)9-3-18-4-10(9)13(23)19-5-12-21-11(7-24-12)14(15,16)17/h2,6-7,9-10,18H,3-5H2,1H3,(H,19,23)/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120933772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).