N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide

C28H27FN4O2S — CID 25121059

IUPACN-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide
SMILESCn1ccc2c(C(=O)NC[C@@H]3CCCN3C(=O)c3nc(C4CC4)sc3-c3ccc(F)cc3)cccc21
InChIInChI=1S/C28H27FN4O2S/c1-32-15-13-21-22(5-2-6-23(21)32)26(34)30-16-20-4-3-14-33(20)28(35)24-25(17-9-11-19(29)12-10-17)36-27(31-24)18-7-8-18/h2,5-6,9-13,15,18,20H,3-4,7-8,14,16H2,1H3,(H,30,34)/t20-/m0/s1
InChIKeyTXNHOLNMHPHHJO-FQEVSTJZSA-N
MW502.62 g/mol
LogP5.35
Rot. Bonds6

About N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide (PubChem CID 25121059) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide
PubChem CID25121059
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide
SMILESCn1ccc2c(C(=O)NC[C@@H]3CCCN3C(=O)c3nc(C4CC4)sc3-c3ccc(F)cc3)cccc21
InChIInChI=1S/C28H27FN4O2S/c1-32-15-13-21-22(5-2-6-23(21)32)26(34)30-16-20-4-3-14-33(20)28(35)24-25(17-9-11-19(29)12-10-17)36-27(31-24)18-7-8-18/h2,5-6,9-13,15,18,20H,3-4,7-8,14,16H2,1H3,(H,30,34)/t20-/m0/s1
InChIKeyTXNHOLNMHPHHJO-FQEVSTJZSA-N
XLogP5.35
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-4-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 25121058
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25119659
N-[[1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]naphthalene-1-carboxamide
CID 140553059
N-[[(2R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018139
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 25122848
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
CID 25252654
N-[[(2S)-1-[2-cyclopropyl-5-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25121400
thieno[2,3-b]pyrazin-6-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613044
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 25121765
(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613855

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide (CID 25121059) is N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide is Cn1ccc2c(C(=O)NC[C@@H]3CCCN3C(=O)c3nc(C4CC4)sc3-c3ccc(F)cc3)cccc21.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide?
The InChIKey is TXNHOLNMHPHHJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-32-15-13-21-22(5-2-6-23(21)32)26(34)30-16-20-4-3-14-33(20)28(35)24-25(17-9-11-19(29)12-10-17)36-27(31-24)18-7-8-18/h2,5-6,9-13,15,18,20H,3-4,7-8,14,16H2,1H3,(H,30,34)/t20-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide?
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide is sourced from PubChem (CID 25121059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).