acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate

C58H89ClF5N6O4S- — CID 177210545

IUPACacetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate
SMILESCC.CC=O.CCC(F)C[C@@H](C)CC.CCN.CS(=O)[O-].[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(C4CC4)c3c2=O)c1NCCC(C)CC)C(C)C
InChIInChI=1S/C43H52ClF4N5O.C8H17F.C2H7N.C2H4O.C2H6.CH4O2S/c1-7-25(6)14-17-50-39-35(11-10-33(44)37(39)38(49)24(4)5)53-41(31(23(2)3)20-26-18-29(45)21-30(46)19-26)52-40-36(42(53)54)32(27-8-9-27)22-34(51-40)28-12-15-43(47,48)16-13-28;1-4-7(3)6-8(9)5-2;2*1-2-3;1-2;1-4(2)3/h10-11,18-19,21-25,27-28,31,49-50H,7-9,12-17,20H2,1-6H3;7-8H,4-6H2,1-3H3;2-3H2,1H3;2H,1H3;1-2H3;1H3,(H,2,3)/p-1/b49-38+;;;;;/t;7-,8?;;;;/m.0..../s1
InChIKeyCLLWUXDDKVQSHZ-VCPSUIEESA-M
MW1096.90 g/mol
LogP15.60
Rot. Bonds18

About acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate

acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate (PubChem CID 177210545) has the molecular formula C58H89ClF5N6O4S- and a molecular weight of 1096.90 g/mol. Its IUPAC name is acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate.

Molecular Properties

Compound Nameacetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate
PubChem CID177210545
Molecular FormulaC58H89ClF5N6O4S-
Molecular Weight1096.90 g/mol
Exact Mass1095.63
IUPAC Nameacetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate
SMILESCC.CC=O.CCC(F)C[C@@H](C)CC.CCN.CS(=O)[O-].[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(C4CC4)c3c2=O)c1NCCC(C)CC)C(C)C
InChIInChI=1S/C43H52ClF4N5O.C8H17F.C2H7N.C2H4O.C2H6.CH4O2S/c1-7-25(6)14-17-50-39-35(11-10-33(44)37(39)38(49)24(4)5)53-41(31(23(2)3)20-26-18-29(45)21-30(46)19-26)52-40-36(42(53)54)32(27-8-9-27)22-34(51-40)28-12-15-43(47,48)16-13-28;1-4-7(3)6-8(9)5-2;2*1-2-3;1-2;1-4(2)3/h10-11,18-19,21-25,27-28,31,49-50H,7-9,12-17,20H2,1-6H3;7-8H,4-6H2,1-3H3;2-3H2,1H3;2H,1H3;1-2H3;1H3,(H,2,3)/p-1/b49-38+;;;;;/t;7-,8?;;;;/m.0..../s1
InChIKeyCLLWUXDDKVQSHZ-VCPSUIEESA-M
XLogP15.60
TPSA166.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.90
LogP ≤ 515.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate?
The IUPAC name of acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate (CID 177210545) is acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate.
What is the SMILES notation for acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate?
The canonical SMILES for acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate is CC.CC=O.CCC(F)C[C@@H](C)CC.CCN.CS(=O)[O-].[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(C4CC4)c3c2=O)c1NCCC(C)CC)C(C)C.
What is the InChIKey of acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate?
The InChIKey is CLLWUXDDKVQSHZ-VCPSUIEESA-M. The full InChI is InChI=1S/C43H52ClF4N5O.C8H17F.C2H7N.C2H4O.C2H6.CH4O2S/c1-7-25(6)14-17-50-39-35(11-10-33(44)37(39)38(49)24(4)5)53-41(31(23(2)3)20-26-18-29(45)21-30(46)19-26)52-40-36(42(53)54)32(27-8-9-27)22-34(51-40)28-12-15-43(47,48)16-13-28;1-4-7(3)6-8(9)5-2;2*1-2-3;1-2;1-4(2)3/h10-11,18-19,21-25,27-28,31,49-50H,7-9,12-17,20H2,1-6H3;7-8H,4-6H2,1-3H3;2-3H2,1H3;2H,1H3;1-2H3;1H3,(H,2,3)/p-1/b49-38+;;;;;/t;7-,8?;;;;/m.0..../s1.
What are the key properties of acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate?
acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate has a molecular weight of 1096.90 g/mol, XLogP of 15.60, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;3-[4-chloro-2-(3-methylpentylamino)-3-(2-methylpropanimidoyl)phenyl]-5-cyclopropyl-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]pyrido[2,3-d]pyrimidin-4-one;ethanamine;ethane;(5S)-3-fluoro-5-methylheptane;methanesulfinate is sourced from PubChem (CID 177210545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).