(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide

C26H25ClF2N6O2S — CID 167076588

IUPAC(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide
SMILESCc1nnc(CN)n1-c1sc2c(c1Cc1ccccc1Cl)C[C@H](C(=O)NCc1ccc(OC(F)F)nc1)C2
InChIInChI=1S/C26H25ClF2N6O2S/c1-14-33-34-22(11-30)35(14)25-19(8-16-4-2-3-5-20(16)27)18-9-17(10-21(18)38-25)24(36)32-13-15-6-7-23(31-12-15)37-26(28)29/h2-7,12,17,26H,8-11,13,30H2,1H3,(H,32,36)/t17-/m0/s1
InChIKeyFZBNIBLIOJBBDW-KRWDZBQOSA-N
MW559.04 g/mol
LogP4.37
Rot. Bonds9

About (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide

(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide (PubChem CID 167076588) has the molecular formula C26H25ClF2N6O2S and a molecular weight of 559.04 g/mol. Its IUPAC name is (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide
PubChem CID167076588
Molecular FormulaC26H25ClF2N6O2S
Molecular Weight559.04 g/mol
Exact Mass558.14
IUPAC Name(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide
SMILESCc1nnc(CN)n1-c1sc2c(c1Cc1ccccc1Cl)C[C@H](C(=O)NCc1ccc(OC(F)F)nc1)C2
InChIInChI=1S/C26H25ClF2N6O2S/c1-14-33-34-22(11-30)35(14)25-19(8-16-4-2-3-5-20(16)27)18-9-17(10-21(18)38-25)24(36)32-13-15-6-7-23(31-12-15)37-26(28)29/h2-7,12,17,26H,8-11,13,30H2,1H3,(H,32,36)/t17-/m0/s1
InChIKeyFZBNIBLIOJBBDW-KRWDZBQOSA-N
XLogP4.37
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide?
The IUPAC name of (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide (CID 167076588) is (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide.
What is the SMILES notation for (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide?
The canonical SMILES for (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide is Cc1nnc(CN)n1-c1sc2c(c1Cc1ccccc1Cl)C[C@H](C(=O)NCc1ccc(OC(F)F)nc1)C2.
What is the InChIKey of (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide?
The InChIKey is FZBNIBLIOJBBDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2S/c1-14-33-34-22(11-30)35(14)25-19(8-16-4-2-3-5-20(16)27)18-9-17(10-21(18)38-25)24(36)32-13-15-6-7-23(31-12-15)37-26(28)29/h2-7,12,17,26H,8-11,13,30H2,1H3,(H,32,36)/t17-/m0/s1.
What are the key properties of (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide?
(5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide has a molecular weight of 559.04 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(aminomethyl)-5-methyl-1,2,4-triazol-4-yl]-3-[(2-chlorophenyl)methyl]-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxamide is sourced from PubChem (CID 167076588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).