2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C45H46F5N5O9 — CID 44530170

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C2CCOCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C41H40F5N5O3.C4H6O6/c42-35-5-1-3-30(38(35)43)12-15-36-48-40(53)34-4-2-20-47-39(34)51(36)26-37(52)50(33-16-21-49(22-17-33)32-18-23-54-24-19-32)25-27-6-8-28(9-7-27)29-10-13-31(14-11-29)41(44,45)46;5-1(3(7)8)2(6)4(9)10/h1-11,13-14,20,32-33H,12,15-19,21-26H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyNCPLRBNHIYWPAI-LREBCSMRSA-N
MW895.88 g/mol
LogP5.09
Rot. Bonds13

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44530170) has the molecular formula C45H46F5N5O9 and a molecular weight of 895.88 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44530170
Molecular FormulaC45H46F5N5O9
Molecular Weight895.88 g/mol
Exact Mass895.32
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C2CCOCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C41H40F5N5O3.C4H6O6/c42-35-5-1-3-30(38(35)43)12-15-36-48-40(53)34-4-2-20-47-39(34)51(36)26-37(52)50(33-16-21-49(22-17-33)32-18-23-54-24-19-32)25-27-6-8-28(9-7-27)29-10-13-31(14-11-29)41(44,45)46;5-1(3(7)8)2(6)4(9)10/h1-11,13-14,20,32-33H,12,15-19,21-26H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyNCPLRBNHIYWPAI-LREBCSMRSA-N
XLogP5.09
TPSA195.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.88
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44530170) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C2CCOCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is NCPLRBNHIYWPAI-LREBCSMRSA-N. The full InChI is InChI=1S/C41H40F5N5O3.C4H6O6/c42-35-5-1-3-30(38(35)43)12-15-36-48-40(53)34-4-2-20-47-39(34)51(36)26-37(52)50(33-16-21-49(22-17-33)32-18-23-54-24-19-32)25-27-6-8-28(9-7-27)29-10-13-31(14-11-29)41(44,45)46;5-1(3(7)8)2(6)4(9)10/h1-11,13-14,20,32-33H,12,15-19,21-26H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 895.88 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44530170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).