N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

C19H17ClF4N4OS — CID 24996591

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(F)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl
InChIInChI=1S/C19H17ClF4N4OS/c1-28-16(14(21)9-26-28)12-7-15(30-17(12)20)18(29)27-11(8-25)6-10-4-2-3-5-13(10)19(22,23)24/h2-5,7,9,11H,6,8,25H2,1H3,(H,27,29)/t11-/m0/s1
InChIKeyXGRGNWPPURDMGF-NSHDSACASA-N
MW460.88 g/mol
LogP4.26
Rot. Bonds6

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 24996591) has the molecular formula C19H17ClF4N4OS and a molecular weight of 460.88 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
PubChem CID24996591
Molecular FormulaC19H17ClF4N4OS
Molecular Weight460.88 g/mol
Exact Mass460.07
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(F)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl
InChIInChI=1S/C19H17ClF4N4OS/c1-28-16(14(21)9-26-28)12-7-15(30-17(12)20)18(29)27-11(8-25)6-10-4-2-3-5-13(10)19(22,23)24/h2-5,7,9,11H,6,8,25H2,1H3,(H,27,29)/t11-/m0/s1
InChIKeyXGRGNWPPURDMGF-NSHDSACASA-N
XLogP4.26
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (CID 24996591) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is Cn1ncc(F)c1-c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1Cl.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is XGRGNWPPURDMGF-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClF4N4OS/c1-28-16(14(21)9-26-28)12-7-15(30-17(12)20)18(29)27-11(8-25)6-10-4-2-3-5-13(10)19(22,23)24/h2-5,7,9,11H,6,8,25H2,1H3,(H,27,29)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 460.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24996591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).