1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one

C26H27ClN6OS — CID 149277993

IUPAC1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CCC(CN)C3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C26H27ClN6OS/c1-16(34)10-21-11-19(6-8-29-21)23-12-22(25(35-23)26-30-15-31-32-26)24(18-2-4-20(27)5-3-18)33-9-7-17(13-28)14-33/h2-6,8,11-12,15,17,24H,7,9-10,13-14,28H2,1H3,(H,30,31,32)
InChIKeyXSJWFLWJKAJDRX-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.75
Rot. Bonds8

About 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one

1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one (PubChem CID 149277993) has the molecular formula C26H27ClN6OS and a molecular weight of 507.06 g/mol. Its IUPAC name is 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
PubChem CID149277993
Molecular FormulaC26H27ClN6OS
Molecular Weight507.06 g/mol
Exact Mass506.17
IUPAC Name1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CCC(CN)C3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C26H27ClN6OS/c1-16(34)10-21-11-19(6-8-29-21)23-12-22(25(35-23)26-30-15-31-32-26)24(18-2-4-20(27)5-3-18)33-9-7-17(13-28)14-33/h2-6,8,11-12,15,17,24H,7,9-10,13-14,28H2,1H3,(H,30,31,32)
InChIKeyXSJWFLWJKAJDRX-UHFFFAOYSA-N
XLogP4.75
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one (CID 149277993) is 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CCC(CN)C3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
The InChIKey is XSJWFLWJKAJDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6OS/c1-16(34)10-21-11-19(6-8-29-21)23-12-22(25(35-23)26-30-15-31-32-26)24(18-2-4-20(27)5-3-18)33-9-7-17(13-28)14-33/h2-6,8,11-12,15,17,24H,7,9-10,13-14,28H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one has a molecular weight of 507.06 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 149277993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).