[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid

C22H26F5N5O5 — CID 68623989

IUPAC[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(O)N1CCc2c(nc(-c3ccoc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1O
InChIInChI=1S/C22H26F5N5O5/c23-21(24)4-1-16(33)32(11-21)8-13(28-20(35)36)7-17(34)31-5-2-14-15(9-31)29-19(12-3-6-37-10-12)30-18(14)22(25,26)27/h3,6,10,13,16-17,28,33-34H,1-2,4-5,7-9,11H2,(H,35,36)/t13-,16?,17?/m0/s1
InChIKeyBSLDYRGRNSSTTK-IGEOTXOUSA-N
MW535.47 g/mol
LogP2.51
Rot. Bonds7

About [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid

[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid (PubChem CID 68623989) has the molecular formula C22H26F5N5O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid
PubChem CID68623989
Molecular FormulaC22H26F5N5O5
Molecular Weight535.47 g/mol
Exact Mass535.19
IUPAC Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(O)N1CCc2c(nc(-c3ccoc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1O
InChIInChI=1S/C22H26F5N5O5/c23-21(24)4-1-16(33)32(11-21)8-13(28-20(35)36)7-17(34)31-5-2-14-15(9-31)29-19(12-3-6-37-10-12)30-18(14)22(25,26)27/h3,6,10,13,16-17,28,33-34H,1-2,4-5,7-9,11H2,(H,35,36)/t13-,16?,17?/m0/s1
InChIKeyBSLDYRGRNSSTTK-IGEOTXOUSA-N
XLogP2.51
TPSA135.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid (CID 68623989) is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(O)N1CCc2c(nc(-c3ccoc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1O.
What is the InChIKey of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
The InChIKey is BSLDYRGRNSSTTK-IGEOTXOUSA-N. The full InChI is InChI=1S/C22H26F5N5O5/c23-21(24)4-1-16(33)32(11-21)8-13(28-20(35)36)7-17(34)31-5-2-14-15(9-31)29-19(12-3-6-37-10-12)30-18(14)22(25,26)27/h3,6,10,13,16-17,28,33-34H,1-2,4-5,7-9,11H2,(H,35,36)/t13-,16?,17?/m0/s1.
What are the key properties of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid?
[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid has a molecular weight of 535.47 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)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 68623989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).