tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid

C29H36F5N5O4 — CID 66969185

IUPACtert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid
SMILESC[C@@H]1CCC(=O)N(C[C@H](CC(O)N2CCc3c(nc(-c4ccc(F)c(F)c4)nc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C29H36F5N5O4/c1-16-5-8-23(40)38(13-16)14-18(39(27(42)43)28(2,3)4)12-24(41)37-10-9-19-22(15-37)35-26(36-25(19)29(32,33)34)17-6-7-20(30)21(31)11-17/h6-7,11,16,18,24,41H,5,8-10,12-15H2,1-4H3,(H,42,43)/t16-,18+,24?/m1/s1
InChIKeyPSUCCNJVRGAVIB-AHRLYPMVSA-N
MW613.63 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid

tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 66969185) has the molecular formula C29H36F5N5O4 and a molecular weight of 613.63 g/mol. Its IUPAC name is tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid
PubChem CID66969185
Molecular FormulaC29H36F5N5O4
Molecular Weight613.63 g/mol
Exact Mass613.27
IUPAC Nametert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid
SMILESC[C@@H]1CCC(=O)N(C[C@H](CC(O)N2CCc3c(nc(-c4ccc(F)c(F)c4)nc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C29H36F5N5O4/c1-16-5-8-23(40)38(13-16)14-18(39(27(42)43)28(2,3)4)12-24(41)37-10-9-19-22(15-37)35-26(36-25(19)29(32,33)34)17-6-7-20(30)21(31)11-17/h6-7,11,16,18,24,41H,5,8-10,12-15H2,1-4H3,(H,42,43)/t16-,18+,24?/m1/s1
InChIKeyPSUCCNJVRGAVIB-AHRLYPMVSA-N
XLogP4.91
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid (CID 66969185) is tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid is C[C@@H]1CCC(=O)N(C[C@H](CC(O)N2CCc3c(nc(-c4ccc(F)c(F)c4)nc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is PSUCCNJVRGAVIB-AHRLYPMVSA-N. The full InChI is InChI=1S/C29H36F5N5O4/c1-16-5-8-23(40)38(13-16)14-18(39(27(42)43)28(2,3)4)12-24(41)37-10-9-19-22(15-37)35-26(36-25(19)29(32,33)34)17-6-7-20(30)21(31)11-17/h6-7,11,16,18,24,41H,5,8-10,12-15H2,1-4H3,(H,42,43)/t16-,18+,24?/m1/s1.
What are the key properties of tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 613.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-5-methyl-2-oxopiperidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).