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

C18H20F2N4S — CID 151229752

IUPAC(2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine
SMILESCc1sc(N[C@H](CN)Cc2ccc(F)c(F)c2)cc1-c1ccnn1C
InChIInChI=1S/C18H20F2N4S/c1-11-14(17-5-6-22-24(17)2)9-18(25-11)23-13(10-21)7-12-3-4-15(19)16(20)8-12/h3-6,8-9,13,23H,7,10,21H2,1-2H3/t13-/m0/s1
InChIKeyNOAOTEPXUYXBIK-ZDUSSCGKSA-N
MW362.45 g/mol
LogP3.72
Rot. Bonds6

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

(2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine (PubChem CID 151229752) has the molecular formula C18H20F2N4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine
PubChem CID151229752
Molecular FormulaC18H20F2N4S
Molecular Weight362.45 g/mol
Exact Mass362.14
IUPAC Name(2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine
SMILESCc1sc(N[C@H](CN)Cc2ccc(F)c(F)c2)cc1-c1ccnn1C
InChIInChI=1S/C18H20F2N4S/c1-11-14(17-5-6-22-24(17)2)9-18(25-11)23-13(10-21)7-12-3-4-15(19)16(20)8-12/h3-6,8-9,13,23H,7,10,21H2,1-2H3/t13-/m0/s1
InChIKeyNOAOTEPXUYXBIK-ZDUSSCGKSA-N
XLogP3.72
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
CID 151033260
(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one
CID 58201451
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
[4-fluoro-3-(2-methylpyrazol-3-yl)phenyl]methanamine
CID 63962017
[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methanamine
CID 81447352
[4-fluoro-3-(2-methylpyrazol-3-yl)phenyl]methanamine;hydrochloride
CID 171393057
N-(1-amino-3-phenylpropan-2-yl)-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
CID 25050634
1-(3,4-difluorophenyl)-N-methyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103031007
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-5-methyl-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24996914
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869043
N-(1-amino-3-phenylpropan-2-yl)-3-bromo-4-(2-methylpyrazol-3-yl)benzamide
CID 25050984
1-(3,4-difluorophenyl)-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103030412

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine (CID 151229752) is (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine is Cc1sc(N[C@H](CN)Cc2ccc(F)c(F)c2)cc1-c1ccnn1C.
What is the InChIKey of (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
The InChIKey is NOAOTEPXUYXBIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F2N4S/c1-11-14(17-5-6-22-24(17)2)9-18(25-11)23-13(10-21)7-12-3-4-15(19)16(20)8-12/h3-6,8-9,13,23H,7,10,21H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine?
(2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine has a molecular weight of 362.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine is sourced from PubChem (CID 151229752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).