N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine

C46H59ClF6N8O4S — CID 177210731

IUPACN-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine
SMILESCCCCCN1CC(F)C[C@@H](C)C1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)CNN)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)S(C)(=O)=O
InChIInChI=1S/C35H37ClF5N7O4S.C11H22FN/c1-17-11-26(34(39)7-9-35(40,41)10-8-34)46-31-28(17)33(50)48(25-6-5-23(36)29(18(25)2)30(42)19(3)53(4,51)52)32(47-31)24(45-27(49)16-44-43)14-20-12-21(37)15-22(38)13-20;1-3-4-5-6-13-8-10(2)7-11(12)9-13/h5-6,11-13,15,19,24,42,44H,7-10,14,16,43H2,1-4H3,(H,45,49);10-11H,3-9H2,1-2H3/b42-30+;/t;10-,11?/m.1/s1
InChIKeyXIZIVZNWVUTJFS-GIJDJDFXSA-N
MW969.54 g/mol
LogP8.22
Rot. Bonds15

About N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine

N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine (PubChem CID 177210731) has the molecular formula C46H59ClF6N8O4S and a molecular weight of 969.54 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine.

Molecular Properties

Compound NameN-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine
PubChem CID177210731
Molecular FormulaC46H59ClF6N8O4S
Molecular Weight969.54 g/mol
Exact Mass968.40
IUPAC NameN-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine
SMILESCCCCCN1CC(F)C[C@@H](C)C1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)CNN)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)S(C)(=O)=O
InChIInChI=1S/C35H37ClF5N7O4S.C11H22FN/c1-17-11-26(34(39)7-9-35(40,41)10-8-34)46-31-28(17)33(50)48(25-6-5-23(36)29(18(25)2)30(42)19(3)53(4,51)52)32(47-31)24(45-27(49)16-44-43)14-20-12-21(37)15-22(38)13-20;1-3-4-5-6-13-8-10(2)7-11(12)9-13/h5-6,11-13,15,19,24,42,44H,7-10,14,16,43H2,1-4H3,(H,45,49);10-11H,3-9H2,1-2H3/b42-30+;/t;10-,11?/m.1/s1
InChIKeyXIZIVZNWVUTJFS-GIJDJDFXSA-N
XLogP8.22
TPSA176.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.54
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine?
The IUPAC name of N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine (CID 177210731) is N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine.
What is the SMILES notation for N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine?
The canonical SMILES for N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine is CCCCCN1CC(F)C[C@@H](C)C1.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)CNN)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)S(C)(=O)=O.
What is the InChIKey of N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine?
The InChIKey is XIZIVZNWVUTJFS-GIJDJDFXSA-N. The full InChI is InChI=1S/C35H37ClF5N7O4S.C11H22FN/c1-17-11-26(34(39)7-9-35(40,41)10-8-34)46-31-28(17)33(50)48(25-6-5-23(36)29(18(25)2)30(42)19(3)53(4,51)52)32(47-31)24(45-27(49)16-44-43)14-20-12-21(37)15-22(38)13-20;1-3-4-5-6-13-8-10(2)7-11(12)9-13/h5-6,11-13,15,19,24,42,44H,7-10,14,16,43H2,1-4H3,(H,45,49);10-11H,3-9H2,1-2H3/b42-30+;/t;10-,11?/m.1/s1.
What are the key properties of N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine?
N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine has a molecular weight of 969.54 g/mol, XLogP of 8.22, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-chloro-2-methyl-3-(2-methylsulfonylpropanimidoyl)phenyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-hydrazinylacetamide;(5R)-3-fluoro-5-methyl-1-pentylpiperidine is sourced from PubChem (CID 177210731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).