N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C37H42FN5O3S — CID 71121992

IUPACN-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOCCN1CCC/C(=C/c2ccc(Nc3cc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4F)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C37H42FN5O3S/c1-42-24-28(29-10-6-11-30(35(29)38)41-36(44)33-22-27-9-4-3-5-12-32(27)47-33)21-31(37(42)45)40-34-14-13-26(23-39-34)20-25-8-7-16-43(17-15-25)18-19-46-2/h6,10-11,13-14,20-24H,3-5,7-9,12,15-19H2,1-2H3,(H,39,40)(H,41,44)/b25-20-
InChIKeyNWDZYZCDHZCRDU-QQTULTPQSA-N
MW655.84 g/mol
LogP7.43
Rot. Bonds9

About N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 71121992) has the molecular formula C37H42FN5O3S and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID71121992
Molecular FormulaC37H42FN5O3S
Molecular Weight655.84 g/mol
Exact Mass655.30
IUPAC NameN-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOCCN1CCC/C(=C/c2ccc(Nc3cc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4F)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C37H42FN5O3S/c1-42-24-28(29-10-6-11-30(35(29)38)41-36(44)33-22-27-9-4-3-5-12-32(27)47-33)21-31(37(42)45)40-34-14-13-26(23-39-34)20-25-8-7-16-43(17-15-25)18-19-46-2/h6,10-11,13-14,20-24H,3-5,7-9,12,15-19H2,1-2H3,(H,39,40)(H,41,44)/b25-20-
InChIKeyNWDZYZCDHZCRDU-QQTULTPQSA-N
XLogP7.43
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 71121992) is N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is COCCN1CCC/C(=C/c2ccc(Nc3cc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4F)cn(C)c3=O)nc2)CC1.
What is the InChIKey of N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is NWDZYZCDHZCRDU-QQTULTPQSA-N. The full InChI is InChI=1S/C37H42FN5O3S/c1-42-24-28(29-10-6-11-30(35(29)38)41-36(44)33-22-27-9-4-3-5-12-32(27)47-33)21-31(37(42)45)40-34-14-13-26(23-39-34)20-25-8-7-16-43(17-15-25)18-19-46-2/h6,10-11,13-14,20-24H,3-5,7-9,12,15-19H2,1-2H3,(H,39,40)(H,41,44)/b25-20-.
What are the key properties of N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[5-[[5-[(Z)-[1-(2-methoxyethyl)azepan-4-ylidene]methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 71121992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).