3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one

C29H35F3N6O2 — CID 25153001

IUPAC3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H35F3N6O2/c1-2-21-19-36(28-34-26-25(4-3-13-33-26)27(39)38(28)23-7-8-23)16-17-37(21)22-11-14-35(15-12-22)18-20-5-9-24(10-6-20)40-29(30,31)32/h3-6,9-10,13,21-23H,2,7-8,11-12,14-19H2,1H3/t21-/m0/s1
InChIKeyGRDPIFMLBWLMQM-NRFANRHFSA-N
MW556.63 g/mol
LogP4.59
Rot. Bonds7

About 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one

3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 25153001) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID25153001
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H35F3N6O2/c1-2-21-19-36(28-34-26-25(4-3-13-33-26)27(39)38(28)23-7-8-23)16-17-37(21)22-11-14-35(15-12-22)18-20-5-9-24(10-6-20)40-29(30,31)32/h3-6,9-10,13,21-23H,2,7-8,11-12,14-19H2,1H3/t21-/m0/s1
InChIKeyGRDPIFMLBWLMQM-NRFANRHFSA-N
XLogP4.59
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one (CID 25153001) is 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one is CC[C@H]1CN(c2nc3ncccc3c(=O)n2C2CC2)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GRDPIFMLBWLMQM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-2-21-19-36(28-34-26-25(4-3-13-33-26)27(39)38(28)23-7-8-23)16-17-37(21)22-11-14-35(15-12-22)18-20-5-9-24(10-6-20)40-29(30,31)32/h3-6,9-10,13,21-23H,2,7-8,11-12,14-19H2,1H3/t21-/m0/s1.
What are the key properties of 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one?
3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 556.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25153001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).