N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide

C18H16F6N4O2S — CID 1046735

IUPACN-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide
SMILESNC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C18H16F6N4O2S/c19-17(20,21)16(18(22,23)24,27-14(30)9-5-7-26-8-6-9)28-15-12(13(25)29)10-3-1-2-4-11(10)31-15/h5-8,28H,1-4H2,(H2,25,29)(H,27,30)
InChIKeyUVANQPFSQRYIJV-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.78
Rot. Bonds5

About N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide

N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide (PubChem CID 1046735) has the molecular formula C18H16F6N4O2S and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide
PubChem CID1046735
Molecular FormulaC18H16F6N4O2S
Molecular Weight466.41 g/mol
Exact Mass466.09
IUPAC NameN-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide
SMILESNC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C18H16F6N4O2S/c19-17(20,21)16(18(22,23)24,27-14(30)9-5-7-26-8-6-9)28-15-12(13(25)29)10-3-1-2-4-11(10)31-15/h5-8,28H,1-4H2,(H2,25,29)(H,27,30)
InChIKeyUVANQPFSQRYIJV-UHFFFAOYSA-N
XLogP3.78
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
CID 2886111
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide
CID 897174
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide
CID 2164985
2-(2,2-dimethylpropanoylamino)-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2174274
N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-chloronicotinamide
CID 903825
2-(butanoylamino)-N-(pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153379
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)nicotinamide
CID 722715
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)isonicotinamide
CID 764010
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)picolinamide
CID 9966132
2-[(5-Fluoro-2-pyridinyl)amino]-5-phenylthiophene-3-carboxamide
CID 25127142
2-[(4-Fluoro-2-pyridinyl)amino]-5-phenylthiophene-3-carboxamide
CID 25127144
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(pyridin-3-yl)thiophen-2-yl)urea
CID 44560620

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide (CID 1046735) is N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide is NC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide?
The InChIKey is UVANQPFSQRYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O2S/c19-17(20,21)16(18(22,23)24,27-14(30)9-5-7-26-8-6-9)28-15-12(13(25)29)10-3-1-2-4-11(10)31-15/h5-8,28H,1-4H2,(H2,25,29)(H,27,30).
What are the key properties of N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide?
N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide has a molecular weight of 466.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 1046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).