(3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

C25H35F3N4O2 — CID 146502777

IUPAC(3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C25H35F3N4O2/c1-5-24(23(33)34)11-6-12-31(14-24)22-21(15(2)3)16(4)29-20-13-19(30-32(20)22)17-7-9-18(10-8-17)25(26,27)28/h13,15,17-18H,5-12,14H2,1-4H3,(H,33,34)/t17?,18?,24-/m0/s1
InChIKeySXKMLBUUIVALCM-XCNDVJPKSA-N
MW480.58 g/mol
LogP6.08
Rot. Bonds5

About (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

(3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146502777) has the molecular formula C25H35F3N4O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146502777
Molecular FormulaC25H35F3N4O2
Molecular Weight480.58 g/mol
Exact Mass480.27
IUPAC Name(3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C25H35F3N4O2/c1-5-24(23(33)34)11-6-12-31(14-24)22-21(15(2)3)16(4)29-20-13-19(30-32(20)22)17-7-9-18(10-8-17)25(26,27)28/h13,15,17-18H,5-12,14H2,1-4H3,(H,33,34)/t17?,18?,24-/m0/s1
InChIKeySXKMLBUUIVALCM-XCNDVJPKSA-N
XLogP6.08
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146502777) is (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is CC[C@]1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1.
What is the InChIKey of (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is SXKMLBUUIVALCM-XCNDVJPKSA-N. The full InChI is InChI=1S/C25H35F3N4O2/c1-5-24(23(33)34)11-6-12-31(14-24)22-21(15(2)3)16(4)29-20-13-19(30-32(20)22)17-7-9-18(10-8-17)25(26,27)28/h13,15,17-18H,5-12,14H2,1-4H3,(H,33,34)/t17?,18?,24-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
(3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 480.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146502777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).