2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine

C41H44F2N4 — CID 145036551

IUPAC2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine
SMILESC=C1C=C(/C(=N/CC)c2cc(-c3cc(C)cc(CNCC4CCCC4)c3)c(F)cc2C)NC2=C1C(c1cccc(F)c1)=CC=C(N)C2
InChIInChI=1S/C41H44F2N4/c1-5-46-41(39-18-27(4)40-34(30-11-8-12-32(42)20-30)14-13-33(44)21-38(40)47-39)35-22-36(37(43)17-26(35)3)31-16-25(2)15-29(19-31)24-45-23-28-9-6-7-10-28/h8,11-20,22,28,45,47H,4-7,9-10,21,23-24,44H2,1-3H3/b46-41+
InChIKeyLTFLNOSGFAVHIZ-BRODVBSUSA-N
MW630.83 g/mol
LogP8.96
Rot. Bonds9

About 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine

2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine (PubChem CID 145036551) has the molecular formula C41H44F2N4 and a molecular weight of 630.83 g/mol. Its IUPAC name is 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine.

Molecular Properties

Compound Name2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine
PubChem CID145036551
Molecular FormulaC41H44F2N4
Molecular Weight630.83 g/mol
Exact Mass630.35
IUPAC Name2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine
SMILESC=C1C=C(/C(=N/CC)c2cc(-c3cc(C)cc(CNCC4CCCC4)c3)c(F)cc2C)NC2=C1C(c1cccc(F)c1)=CC=C(N)C2
InChIInChI=1S/C41H44F2N4/c1-5-46-41(39-18-27(4)40-34(30-11-8-12-32(42)20-30)14-13-33(44)21-38(40)47-39)35-22-36(37(43)17-26(35)3)31-16-25(2)15-29(19-31)24-45-23-28-9-6-7-10-28/h8,11-20,22,28,45,47H,4-7,9-10,21,23-24,44H2,1-3H3/b46-41+
InChIKeyLTFLNOSGFAVHIZ-BRODVBSUSA-N
XLogP8.96
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine?
The IUPAC name of 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine (CID 145036551) is 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine.
What is the SMILES notation for 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine?
The canonical SMILES for 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine is C=C1C=C(/C(=N/CC)c2cc(-c3cc(C)cc(CNCC4CCCC4)c3)c(F)cc2C)NC2=C1C(c1cccc(F)c1)=CC=C(N)C2.
What is the InChIKey of 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine?
The InChIKey is LTFLNOSGFAVHIZ-BRODVBSUSA-N. The full InChI is InChI=1S/C41H44F2N4/c1-5-46-41(39-18-27(4)40-34(30-11-8-12-32(42)20-30)14-13-33(44)21-38(40)47-39)35-22-36(37(43)17-26(35)3)31-16-25(2)15-29(19-31)24-45-23-28-9-6-7-10-28/h8,11-20,22,28,45,47H,4-7,9-10,21,23-24,44H2,1-3H3/b46-41+.
What are the key properties of 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine?
2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine has a molecular weight of 630.83 g/mol, XLogP of 8.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine is sourced from PubChem (CID 145036551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).