N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide

C17H17Cl2F2N5OS — CID 91181557

IUPACN-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1N=NC(Cl)C1c1cc(C(=O)N[C@H](CN)Cc2cc(F)cc(F)c2)sc1Cl
InChIInChI=1S/C17H17Cl2F2N5OS/c1-26-14(15(18)24-25-26)12-6-13(28-16(12)19)17(27)23-11(7-22)4-8-2-9(20)5-10(21)3-8/h2-3,5-6,11,14-15H,4,7,22H2,1H3,(H,23,27)/t11-,14?,15?/m0/s1
InChIKeyWSLRNQHNDNGXLM-QGLTVNCISA-N
MW448.33 g/mol
LogP3.90
Rot. Bonds6

About N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (PubChem CID 91181557) has the molecular formula C17H17Cl2F2N5OS and a molecular weight of 448.33 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
PubChem CID91181557
Molecular FormulaC17H17Cl2F2N5OS
Molecular Weight448.33 g/mol
Exact Mass447.05
IUPAC NameN-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide
SMILESCN1N=NC(Cl)C1c1cc(C(=O)N[C@H](CN)Cc2cc(F)cc(F)c2)sc1Cl
InChIInChI=1S/C17H17Cl2F2N5OS/c1-26-14(15(18)24-25-26)12-6-13(28-16(12)19)17(27)23-11(7-22)4-8-2-9(20)5-10(21)3-8/h2-3,5-6,11,14-15H,4,7,22H2,1H3,(H,23,27)/t11-,14?,15?/m0/s1
InChIKeyWSLRNQHNDNGXLM-QGLTVNCISA-N
XLogP3.90
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide (CID 91181557) is N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is CN1N=NC(Cl)C1c1cc(C(=O)N[C@H](CN)Cc2cc(F)cc(F)c2)sc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
The InChIKey is WSLRNQHNDNGXLM-QGLTVNCISA-N. The full InChI is InChI=1S/C17H17Cl2F2N5OS/c1-26-14(15(18)24-25-26)12-6-13(28-16(12)19)17(27)23-11(7-22)4-8-2-9(20)5-10(21)3-8/h2-3,5-6,11,14-15H,4,7,22H2,1H3,(H,23,27)/t11-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide has a molecular weight of 448.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-methyl-4,5-dihydrotriazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91181557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).