(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide

C17H20Cl2N6OS — CID 42022267

IUPAC(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N6OS/c1-10(15(26)21-14-13(19)8-11(18)9-20-14)27-17-23-22-16(24-6-2-3-7-24)25(17)12-4-5-12/h8-10,12H,2-7H2,1H3,(H,20,21,26)/t10-/m0/s1
InChIKeyWHAFIERJCNINCM-JTQLQIEISA-N
MW427.36 g/mol
LogP4.03
Rot. Bonds6

About (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide

(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide (PubChem CID 42022267) has the molecular formula C17H20Cl2N6OS and a molecular weight of 427.36 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
PubChem CID42022267
Molecular FormulaC17H20Cl2N6OS
Molecular Weight427.36 g/mol
Exact Mass426.08
IUPAC Name(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N6OS/c1-10(15(26)21-14-13(19)8-11(18)9-20-14)27-17-23-22-16(24-6-2-3-7-24)25(17)12-4-5-12/h8-10,12H,2-7H2,1H3,(H,20,21,26)/t10-/m0/s1
InChIKeyWHAFIERJCNINCM-JTQLQIEISA-N
XLogP4.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 40633889
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604159
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 16586387
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42161637
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 18276254
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598
N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694391
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 16961438
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201458
(2R)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide (CID 42022267) is (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide is C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
The InChIKey is WHAFIERJCNINCM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20Cl2N6OS/c1-10(15(26)21-14-13(19)8-11(18)9-20-14)27-17-23-22-16(24-6-2-3-7-24)25(17)12-4-5-12/h8-10,12H,2-7H2,1H3,(H,20,21,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide?
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide has a molecular weight of 427.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide is sourced from PubChem (CID 42022267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).