acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane

C34H42F2N4O4 — CID 176942177

IUPACacetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane
SMILESC#C.C=CC(=O)N1CCCC2=C(N(C)c3ccc(C4CCC4)cc3O)CCN(C(=O)c3ccc(OC(F)F)nc3)C2C1.CC
InChIInChI=1S/C30H34F2N4O4.C2H6.C2H2/c1-3-28(38)35-14-5-8-22-23(34(2)24-11-9-20(16-26(24)37)19-6-4-7-19)13-15-36(25(22)18-35)29(39)21-10-12-27(33-17-21)40-30(31)32;2*1-2/h3,9-12,16-17,19,25,30,37H,1,4-8,13-15,18H2,2H3;1-2H3;1-2H
InChIKeySWUPLRZTUBEGSG-UHFFFAOYSA-N
MW608.73 g/mol
LogP6.35
Rot. Bonds7

About acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane

acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane (PubChem CID 176942177) has the molecular formula C34H42F2N4O4 and a molecular weight of 608.73 g/mol. Its IUPAC name is acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Nameacetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane
PubChem CID176942177
Molecular FormulaC34H42F2N4O4
Molecular Weight608.73 g/mol
Exact Mass608.32
IUPAC Nameacetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane
SMILESC#C.C=CC(=O)N1CCCC2=C(N(C)c3ccc(C4CCC4)cc3O)CCN(C(=O)c3ccc(OC(F)F)nc3)C2C1.CC
InChIInChI=1S/C30H34F2N4O4.C2H6.C2H2/c1-3-28(38)35-14-5-8-22-23(34(2)24-11-9-20(16-26(24)37)19-6-4-7-19)13-15-36(25(22)18-35)29(39)21-10-12-27(33-17-21)40-30(31)32;2*1-2/h3,9-12,16-17,19,25,30,37H,1,4-8,13-15,18H2,2H3;1-2H3;1-2H
InChIKeySWUPLRZTUBEGSG-UHFFFAOYSA-N
XLogP6.35
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane with MolForge

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Related Compounds

1-[4-(4-cyclobutyl-2-hydroxyanilino)-1-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]-5-ethyl-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one
CID 176942897
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 97018716
1-[7-[5-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-(4-propan-2-ylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one
CID 176942454
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631
6-(difluoromethoxy)-N-propan-2-ylpyridine-3-carboxamide
CID 155585909
1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166540084
[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one
CID 176942500
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
(4-hydroxypiperidin-1-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 110890106
[7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 176942248
[(2R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 96533760
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 122279552

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane?
The IUPAC name of acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane (CID 176942177) is acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane?
The canonical SMILES for acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane is C#C.C=CC(=O)N1CCCC2=C(N(C)c3ccc(C4CCC4)cc3O)CCN(C(=O)c3ccc(OC(F)F)nc3)C2C1.CC.
What is the InChIKey of acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane?
The InChIKey is SWUPLRZTUBEGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O4.C2H6.C2H2/c1-3-28(38)35-14-5-8-22-23(34(2)24-11-9-20(16-26(24)37)19-6-4-7-19)13-15-36(25(22)18-35)29(39)21-10-12-27(33-17-21)40-30(31)32;2*1-2/h3,9-12,16-17,19,25,30,37H,1,4-8,13-15,18H2,2H3;1-2H3;1-2H.
What are the key properties of acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane?
acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane has a molecular weight of 608.73 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-1-[6-(difluoromethoxy)pyridine-3-carbonyl]-3,5,6,7,9,9a-hexahydro-2H-pyrido[2,3-c]azepin-8-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 176942177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).