N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide

C17H12F6N4OS — CID 571633

IUPACN-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
SMILESN#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCC2
InChIInChI=1S/C17H12F6N4OS/c18-16(19,20)15(17(21,22)23,26-13(28)9-3-2-6-25-8-9)27-14-11(7-24)10-4-1-5-12(10)29-14/h2-3,6,8,27H,1,4-5H2,(H,26,28)
InChIKeyBVOKYJIKAGFXHY-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.17
Rot. Bonds4

About N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide

N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide (PubChem CID 571633) has the molecular formula C17H12F6N4OS and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
PubChem CID571633
Molecular FormulaC17H12F6N4OS
Molecular Weight434.37 g/mol
Exact Mass434.06
IUPAC NameN-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
SMILESN#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCC2
InChIInChI=1S/C17H12F6N4OS/c18-16(19,20)15(17(21,22)23,26-13(28)9-3-2-6-25-8-9)27-14-11(7-24)10-4-1-5-12(10)29-14/h2-3,6,8,27H,1,4-5H2,(H,26,28)
InChIKeyBVOKYJIKAGFXHY-UHFFFAOYSA-N
XLogP4.17
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 3887648
N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide
CID 3708640
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
CID 4143184
N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 3695721
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-[2-[(5-chloropyridin-1-ium-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 7389759
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
CID 18587249
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-iodobenzamide
CID 3353734
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
methyl (2R)-2-acetamido-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7277630
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 61258931

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide (CID 571633) is N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide is N#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCC2.
What is the InChIKey of N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
The InChIKey is BVOKYJIKAGFXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4OS/c18-16(19,20)15(17(21,22)23,26-13(28)9-3-2-6-25-8-9)27-14-11(7-24)10-4-1-5-12(10)29-14/h2-3,6,8,27H,1,4-5H2,(H,26,28).
What are the key properties of N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide?
N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 571633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).