(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one

C19H18ClF2N3OS — CID 58201451

IUPAC(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one
SMILESCn1nccc1-c1cc(C(=O)C[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl
InChIInChI=1S/C19H18ClF2N3OS/c1-25-16(4-5-24-25)13-9-18(27-19(13)20)17(26)8-12(10-23)6-11-2-3-14(21)15(22)7-11/h2-5,7,9,12H,6,8,10,23H2,1H3/t12-/m1/s1
InChIKeyBJFQPTYJKGMGEW-GFCCVEGCSA-N
MW409.89 g/mol
LogP4.47
Rot. Bonds7

About (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one

(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one (PubChem CID 58201451) has the molecular formula C19H18ClF2N3OS and a molecular weight of 409.89 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one
PubChem CID58201451
Molecular FormulaC19H18ClF2N3OS
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one
SMILESCn1nccc1-c1cc(C(=O)C[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl
InChIInChI=1S/C19H18ClF2N3OS/c1-25-16(4-5-24-25)13-9-18(27-19(13)20)17(26)8-12(10-23)6-11-2-3-14(21)15(22)7-11/h2-5,7,9,12H,6,8,10,23H2,1H3/t12-/m1/s1
InChIKeyBJFQPTYJKGMGEW-GFCCVEGCSA-N
XLogP4.47
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one (CID 58201451) is (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one is Cn1nccc1-c1cc(C(=O)C[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl.
What is the InChIKey of (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one?
The InChIKey is BJFQPTYJKGMGEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18ClF2N3OS/c1-25-16(4-5-24-25)13-9-18(27-19(13)20)17(26)8-12(10-23)6-11-2-3-14(21)15(22)7-11/h2-5,7,9,12H,6,8,10,23H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one?
(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one has a molecular weight of 409.89 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one is sourced from PubChem (CID 58201451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).