(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C26H30ClF3N6O2 — CID 164762129

IUPAC(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C(F)(F)F)CC(=O)N3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClF3N6O2/c1-14(2)31-10-19(15-3-5-16(27)6-4-15)25(38)36-17-7-8-18(36)12-35(11-17)24-22-20(26(28,29)30)9-21(37)34-23(22)32-13-33-24/h3-6,13-14,17-20,31H,7-12H2,1-2H3,(H,32,33,34,37)/t17?,18?,19-,20-/m1/s1
InChIKeyGBHYLGFSIDIHSB-NTFDOXNWSA-N
MW551.01 g/mol
LogP4.08
Rot. Bonds6

About (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164762129) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID164762129
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Name(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C(F)(F)F)CC(=O)N3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClF3N6O2/c1-14(2)31-10-19(15-3-5-16(27)6-4-15)25(38)36-17-7-8-18(36)12-35(11-17)24-22-20(26(28,29)30)9-21(37)34-23(22)32-13-33-24/h3-6,13-14,17-20,31H,7-12H2,1-2H3,(H,32,33,34,37)/t17?,18?,19-,20-/m1/s1
InChIKeyGBHYLGFSIDIHSB-NTFDOXNWSA-N
XLogP4.08
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 164762129) is (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C(F)(F)F)CC(=O)N3)C2)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GBHYLGFSIDIHSB-NTFDOXNWSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-14(2)31-10-19(15-3-5-16(27)6-4-15)25(38)36-17-7-8-18(36)12-35(11-17)24-22-20(26(28,29)30)9-21(37)34-23(22)32-13-33-24/h3-6,13-14,17-20,31H,7-12H2,1-2H3,(H,32,33,34,37)/t17?,18?,19-,20-/m1/s1.
What are the key properties of (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 551.01 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).