3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide

C32H41N5OS — CID 142378608

IUPAC3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCCSc1ccc(CNC(=O)N2CC(c3cccc(C4CC4)n3)C(c3cn(C4CC4)nc3C(C)(C)C)C2)cc1
InChIInChI=1S/C32H41N5OS/c1-5-39-24-15-9-21(10-16-24)17-33-31(38)36-18-25(26(19-36)29-8-6-7-28(34-29)22-11-12-22)27-20-37(23-13-14-23)35-30(27)32(2,3)4/h6-10,15-16,20,22-23,25-26H,5,11-14,17-19H2,1-4H3,(H,33,38)
InChIKeyPMMFWDHZDWLAFD-UHFFFAOYSA-N
MW543.78 g/mol
LogP6.99
Rot. Bonds8

About 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide

3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 142378608) has the molecular formula C32H41N5OS and a molecular weight of 543.78 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID142378608
Molecular FormulaC32H41N5OS
Molecular Weight543.78 g/mol
Exact Mass543.30
IUPAC Name3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCCSc1ccc(CNC(=O)N2CC(c3cccc(C4CC4)n3)C(c3cn(C4CC4)nc3C(C)(C)C)C2)cc1
InChIInChI=1S/C32H41N5OS/c1-5-39-24-15-9-21(10-16-24)17-33-31(38)36-18-25(26(19-36)29-8-6-7-28(34-29)22-11-12-22)27-20-37(23-13-14-23)35-30(27)32(2,3)4/h6-10,15-16,20,22-23,25-26H,5,11-14,17-19H2,1-4H3,(H,33,38)
InChIKeyPMMFWDHZDWLAFD-UHFFFAOYSA-N
XLogP6.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide (CID 142378608) is 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide is CCSc1ccc(CNC(=O)N2CC(c3cccc(C4CC4)n3)C(c3cn(C4CC4)nc3C(C)(C)C)C2)cc1.
What is the InChIKey of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is PMMFWDHZDWLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5OS/c1-5-39-24-15-9-21(10-16-24)17-33-31(38)36-18-25(26(19-36)29-8-6-7-28(34-29)22-11-12-22)27-20-37(23-13-14-23)35-30(27)32(2,3)4/h6-10,15-16,20,22-23,25-26H,5,11-14,17-19H2,1-4H3,(H,33,38).
What are the key properties of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide?
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 543.78 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 142378608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).