[4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal

C38H51F3N4O2 — CID 176942877

About [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal

[4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal (PubChem CID 176942877) has the molecular formula C38H51F3N4O2 and a molecular weight of 652.85 g/mol. Its IUPAC name is [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal.

Molecular Properties

• Compound Name: [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal
• PubChem CID: 176942877
• Molecular Formula: C38H51F3N4O2
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.40
• IUPAC Name: [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal
• SMILES: C=CCC1C(C(=C)CCC)=C(N(C)c2ccc(C3CCC3)c(F)c2N)CCN1C(=O)c1cnc(C(C)(F)F)c(CC)c1.CC(C)C=O
• InChI: InChI=1S/C34H43F3N4O.C4H8O/c1-7-11-21(4)29-26(40(6)28-16-15-25(23-13-10-14-23)30(35)31(28)38)17-18-41(27(29)12-8-2)33(42)24-19-22(9-3)32(39-20-24)34(5,36)37;1-4(2)3-5/h8,15-16,19-20,23,27H,2,4,7,9-14,17-18,38H2,1,3,5-6H3;3-4H,1-2H3
• InChIKey: QPGIDAOVUJMVDD-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal?

The IUPAC name of [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal (CID 176942877) is [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal.

What is the SMILES notation for [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal?

The canonical SMILES for [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal is C=CCC1C(C(=C)CCC)=C(N(C)c2ccc(C3CCC3)c(F)c2N)CCN1C(=O)c1cnc(C(C)(F)F)c(CC)c1.CC(C)C=O.

What is the InChIKey of [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal?

The InChIKey is QPGIDAOVUJMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4O.C4H8O/c1-7-11-21(4)29-26(40(6)28-16-15-25(23-13-10-14-23)30(35)31(28)38)17-18-41(27(29)12-8-2)33(42)24-19-22(9-3)32(39-20-24)34(5,36)37;1-4(2)3-5/h8,15-16,19-20,23,27H,2,4,7,9-14,17-18,38H2,1,3,5-6H3;3-4H,1-2H3.

What are the key properties of [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal?

[4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal has a molecular weight of 652.85 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-amino-4-cyclobutyl-3-fluoro-N-methylanilino)-5-pent-1-en-2-yl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-ethyl-3-pyridinyl]methanone;2-methylpropanal is sourced from PubChem (CID 176942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).