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

C44H46F5N5O8 — CID 44529544

IUPACN-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C40H40F5N5O2.C4H6O6/c1-39(2,3)48-22-19-31(20-23-48)49(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)40(43,44)45)35(51)25-50-34(18-15-29-6-4-8-33(41)36(29)42)47-38(52)32-7-5-21-46-37(32)50;5-1(3(7)8)2(6)4(9)10/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyCPRUXJPRFKECFI-LREBCSMRSA-N
MW867.87 g/mol
LogP5.71
Rot. Bonds12

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

N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44529544) has the molecular formula C44H46F5N5O8 and a molecular weight of 867.87 g/mol. Its IUPAC name is N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44529544
Molecular FormulaC44H46F5N5O8
Molecular Weight867.87 g/mol
Exact Mass867.33
IUPAC NameN-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C40H40F5N5O2.C4H6O6/c1-39(2,3)48-22-19-31(20-23-48)49(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)40(43,44)45)35(51)25-50-34(18-15-29-6-4-8-33(41)36(29)42)47-38(52)32-7-5-21-46-37(32)50;5-1(3(7)8)2(6)4(9)10/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyCPRUXJPRFKECFI-LREBCSMRSA-N
XLogP5.71
TPSA186.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.87
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-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 N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44529544) is N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is CPRUXJPRFKECFI-LREBCSMRSA-N. The full InChI is InChI=1S/C40H40F5N5O2.C4H6O6/c1-39(2,3)48-22-19-31(20-23-48)49(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)40(43,44)45)35(51)25-50-34(18-15-29-6-4-8-33(41)36(29)42)47-38(52)32-7-5-21-46-37(32)50;5-1(3(7)8)2(6)4(9)10/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 867.87 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44529544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).