[(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid

C23H30F3N5O5 — CID 68625891

IUPAC[(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
SMILESC[C@@H]1CCC(O)N(C[C@H](CC(O)N2CCc3c(nc(-c4ccoc4)nc3C(F)(F)F)C2)NC(=O)O)C1
InChIInChI=1S/C23H30F3N5O5/c1-13-2-3-18(32)31(9-13)10-15(27-22(34)35)8-19(33)30-6-4-16-17(11-30)28-21(14-5-7-36-12-14)29-20(16)23(24,25)26/h5,7,12-13,15,18-19,27,32-33H,2-4,6,8-11H2,1H3,(H,34,35)/t13-,15+,18?,19?/m1/s1
InChIKeyGVXGBYJUFLEMPN-UTEOSNMTSA-N
MW513.52 g/mol
LogP2.51
Rot. Bonds7

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

[(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 68625891) has the molecular formula C23H30F3N5O5 and a molecular weight of 513.52 g/mol. Its IUPAC name is [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
PubChem CID68625891
Molecular FormulaC23H30F3N5O5
Molecular Weight513.52 g/mol
Exact Mass513.22
IUPAC Name[(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
SMILESC[C@@H]1CCC(O)N(C[C@H](CC(O)N2CCc3c(nc(-c4ccoc4)nc3C(F)(F)F)C2)NC(=O)O)C1
InChIInChI=1S/C23H30F3N5O5/c1-13-2-3-18(32)31(9-13)10-15(27-22(34)35)8-19(33)30-6-4-16-17(11-30)28-21(14-5-7-36-12-14)29-20(16)23(24,25)26/h5,7,12-13,15,18-19,27,32-33H,2-4,6,8-11H2,1H3,(H,34,35)/t13-,15+,18?,19?/m1/s1
InChIKeyGVXGBYJUFLEMPN-UTEOSNMTSA-N
XLogP2.51
TPSA135.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid (CID 68625891) is [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid is C[C@@H]1CCC(O)N(C[C@H](CC(O)N2CCc3c(nc(-c4ccoc4)nc3C(F)(F)F)C2)NC(=O)O)C1.
What is the InChIKey of [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is GVXGBYJUFLEMPN-UTEOSNMTSA-N. The full InChI is InChI=1S/C23H30F3N5O5/c1-13-2-3-18(32)31(9-13)10-15(27-22(34)35)8-19(33)30-6-4-16-17(11-30)28-21(14-5-7-36-12-14)29-20(16)23(24,25)26/h5,7,12-13,15,18-19,27,32-33H,2-4,6,8-11H2,1H3,(H,34,35)/t13-,15+,18?,19?/m1/s1.
What are the key properties of [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
[(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 513.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68625891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).