tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate

C26H34F5N5O4 — CID 141305625

IUPACtert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCc2c(nc(CC3CC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C26H34F5N5O4/c1-24(2,3)40-23(39)32-16(12-36-14-25(27,28)8-6-20(36)37)11-21(38)35-9-7-17-18(13-35)33-19(10-15-4-5-15)34-22(17)26(29,30)31/h15-16H,4-14H2,1-3H3,(H,32,39)/t16-/m0/s1
InChIKeyOQLOGVYIAXIYOD-INIZCTEOSA-N
MW575.58 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate (PubChem CID 141305625) has the molecular formula C26H34F5N5O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate
PubChem CID141305625
Molecular FormulaC26H34F5N5O4
Molecular Weight575.58 g/mol
Exact Mass575.25
IUPAC Nametert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCc2c(nc(CC3CC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C26H34F5N5O4/c1-24(2,3)40-23(39)32-16(12-36-14-25(27,28)8-6-20(36)37)11-21(38)35-9-7-17-18(13-35)33-19(10-15-4-5-15)34-22(17)26(29,30)31/h15-16H,4-14H2,1-3H3,(H,32,39)/t16-/m0/s1
InChIKeyOQLOGVYIAXIYOD-INIZCTEOSA-N
XLogP3.87
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate (CID 141305625) is tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCc2c(nc(CC3CC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
The InChIKey is OQLOGVYIAXIYOD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H34F5N5O4/c1-24(2,3)40-23(39)32-16(12-36-14-25(27,28)8-6-20(36)37)11-21(38)35-9-7-17-18(13-35)33-19(10-15-4-5-15)34-22(17)26(29,30)31/h15-16H,4-14H2,1-3H3,(H,32,39)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate has a molecular weight of 575.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141305625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).