(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C24H28ClF3N6O2 — CID 155038020

IUPAC(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/t17-,18+/m1/s1
InChIKeyYXJORAFRRFTOMV-MSOLQXFVSA-N
MW524.98 g/mol
LogP3.55
Rot. Bonds6

About (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155038020) has the molecular formula C24H28ClF3N6O2 and a molecular weight of 524.98 g/mol. Its IUPAC name is (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID155038020
Molecular FormulaC24H28ClF3N6O2
Molecular Weight524.98 g/mol
Exact Mass524.19
IUPAC Name(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/t17-,18+/m1/s1
InChIKeyYXJORAFRRFTOMV-MSOLQXFVSA-N
XLogP3.55
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-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 (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 155038020) is (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YXJORAFRRFTOMV-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H28ClF3N6O2/c1-14(2)29-12-17(15-3-5-16(25)6-4-15)23(36)34-9-7-33(8-10-34)22-20-18(24(26,27)28)11-19(35)32-21(20)30-13-31-22/h3-6,13-14,17-18,29H,7-12H2,1-2H3,(H,30,31,32,35)/t17-,18+/m1/s1.
What are the key properties of (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 524.98 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155038020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).