(2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide

C18H17Cl2FN4OS — CID 45377240

IUPAC(2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)[C@H](CN)Cc2ccc(F)cc2)sc1Cl
InChIInChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)24-18(26)11(8-22)6-10-2-4-12(21)5-3-10/h2-5,7,9,11H,6,8,22H2,1H3,(H,24,26)/t11-/m0/s1
InChIKeyGFTSWHIQCUMLNX-NSHDSACASA-N
MW427.33 g/mol
LogP4.35
Rot. Bonds6

About (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide

(2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 45377240) has the molecular formula C18H17Cl2FN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
PubChem CID45377240
Molecular FormulaC18H17Cl2FN4OS
Molecular Weight427.33 g/mol
Exact Mass426.05
IUPAC Name(2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)[C@H](CN)Cc2ccc(F)cc2)sc1Cl
InChIInChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)24-18(26)11(8-22)6-10-2-4-12(21)5-3-10/h2-5,7,9,11H,6,8,22H2,1H3,(H,24,26)/t11-/m0/s1
InChIKeyGFTSWHIQCUMLNX-NSHDSACASA-N
XLogP4.35
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide (CID 45377240) is (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide is Cn1ncc(Cl)c1-c1cc(NC(=O)[C@H](CN)Cc2ccc(F)cc2)sc1Cl.
What is the InChIKey of (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is GFTSWHIQCUMLNX-NSHDSACASA-N. The full InChI is InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)24-18(26)11(8-22)6-10-2-4-12(21)5-3-10/h2-5,7,9,11H,6,8,22H2,1H3,(H,24,26)/t11-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
(2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 427.33 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-N-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 45377240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).