(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine

C17H18ClFN4S — CID 151033260

IUPAC(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
SMILESCn1nccc1-c1cc(N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIInChI=1S/C17H18ClFN4S/c1-23-15(5-6-21-23)14-9-16(24-17(14)18)22-13(10-20)8-11-3-2-4-12(19)7-11/h2-7,9,13,22H,8,10,20H2,1H3/t13-/m0/s1
InChIKeyMAMZDVYPGZLESM-ZDUSSCGKSA-N
MW364.88 g/mol
LogP3.92
Rot. Bonds6

About (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine

(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine (PubChem CID 151033260) has the molecular formula C17H18ClFN4S and a molecular weight of 364.88 g/mol. Its IUPAC name is (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
PubChem CID151033260
Molecular FormulaC17H18ClFN4S
Molecular Weight364.88 g/mol
Exact Mass364.09
IUPAC Name(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
SMILESCn1nccc1-c1cc(N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIInChI=1S/C17H18ClFN4S/c1-23-15(5-6-21-23)14-9-16(24-17(14)18)22-13(10-20)8-11-3-2-4-12(19)7-11/h2-7,9,13,22H,8,10,20H2,1H3/t13-/m0/s1
InChIKeyMAMZDVYPGZLESM-ZDUSSCGKSA-N
XLogP3.92
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine (CID 151033260) is (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine is Cn1nccc1-c1cc(N[C@H](CN)Cc2cccc(F)c2)sc1Cl.
What is the InChIKey of (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine?
The InChIKey is MAMZDVYPGZLESM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClFN4S/c1-23-15(5-6-21-23)14-9-16(24-17(14)18)22-13(10-20)8-11-3-2-4-12(19)7-11/h2-7,9,13,22H,8,10,20H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine?
(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine has a molecular weight of 364.88 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine is sourced from PubChem (CID 151033260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).