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

C18H14F6N4OS — CID 3887648

IUPACN-[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
SMILESN#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C18H14F6N4OS/c19-17(20,21)16(18(22,23)24,27-14(29)10-4-3-7-26-9-10)28-15-12(8-25)11-5-1-2-6-13(11)30-15/h3-4,7,9,28H,1-2,5-6H2,(H,27,29)
InChIKeyWFLNORYFUBPFIA-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.56
Rot. Bonds4

About 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

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 (PubChem CID 3887648) has the molecular formula C18H14F6N4OS and a molecular weight of 448.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID3887648
Molecular FormulaC18H14F6N4OS
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC NameN-[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
SMILESN#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C18H14F6N4OS/c19-17(20,21)16(18(22,23)24,27-14(29)10-4-3-7-26-9-10)28-15-12(8-25)11-5-1-2-6-13(11)30-15/h3-4,7,9,28H,1-2,5-6H2,(H,27,29)
InChIKeyWFLNORYFUBPFIA-UHFFFAOYSA-N
XLogP4.56
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.56
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-4,5,6,7-tetrahydro-1-benzothiophen-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-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 571633
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
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
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-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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
N-[3-(piperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 119402303
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is WFLNORYFUBPFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4OS/c19-17(20,21)16(18(22,23)24,27-14(29)10-4-3-7-26-9-10)28-15-12(8-25)11-5-1-2-6-13(11)30-15/h3-4,7,9,28H,1-2,5-6H2,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 448.39 g/mol, XLogP of 4.56, 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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3887648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).