N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide

C30H36N8O2S — CID 153042799

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)N4CCCC4)c3)s2)cc1
InChIInChI=1S/C30H36N8O2S/c1-20-7-10-22(11-8-20)38-26(18-24(36-38)30(2,3)4)34-27(39)35-28-32-19-23(41-28)12-9-21-13-14-31-25(17-21)33-29(40)37-15-5-6-16-37/h7-8,10-11,13-14,17-19H,5-6,9,12,15-16H2,1-4H3,(H,31,33,40)(H2,32,34,35,39)
InChIKeyVGAFQAJCGCGBQS-UHFFFAOYSA-N
MW572.74 g/mol
LogP6.39
Rot. Bonds7

About N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide

N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 153042799) has the molecular formula C30H36N8O2S and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide
PubChem CID153042799
Molecular FormulaC30H36N8O2S
Molecular Weight572.74 g/mol
Exact Mass572.27
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)N4CCCC4)c3)s2)cc1
InChIInChI=1S/C30H36N8O2S/c1-20-7-10-22(11-8-20)38-26(18-24(36-38)30(2,3)4)34-27(39)35-28-32-19-23(41-28)12-9-21-13-14-31-25(17-21)33-29(40)37-15-5-6-16-37/h7-8,10-11,13-14,17-19H,5-6,9,12,15-16H2,1-4H3,(H,31,33,40)(H2,32,34,35,39)
InChIKeyVGAFQAJCGCGBQS-UHFFFAOYSA-N
XLogP6.39
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide (CID 153042799) is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)N4CCCC4)c3)s2)cc1.
What is the InChIKey of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide?
The InChIKey is VGAFQAJCGCGBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2S/c1-20-7-10-22(11-8-20)38-26(18-24(36-38)30(2,3)4)34-27(39)35-28-32-19-23(41-28)12-9-21-13-14-31-25(17-21)33-29(40)37-15-5-6-16-37/h7-8,10-11,13-14,17-19H,5-6,9,12,15-16H2,1-4H3,(H,31,33,40)(H2,32,34,35,39).
What are the key properties of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide?
N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 572.74 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 153042799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).