(3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid

C25H33F3N4O2 — CID 146502738

IUPAC(3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid
SMILESC[C@H]1CCCc2nc3cc(C4CCC(C(F)(F)F)CC4)nn3c(N3CCC[C@@](C)(C(=O)O)C3)c21
InChIInChI=1S/C25H33F3N4O2/c1-15-5-3-6-18-21(15)22(31-12-4-11-24(2,14-31)23(33)34)32-20(29-18)13-19(30-32)16-7-9-17(10-8-16)25(26,27)28/h13,15-17H,3-12,14H2,1-2H3,(H,33,34)/t15-,16?,17?,24+/m0/s1
InChIKeyCIDLXSIIKQLZLL-KRDUYBTQSA-N
MW478.56 g/mol
LogP5.70
Rot. Bonds3

About (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid

(3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid (PubChem CID 146502738) has the molecular formula C25H33F3N4O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid
PubChem CID146502738
Molecular FormulaC25H33F3N4O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name(3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid
SMILESC[C@H]1CCCc2nc3cc(C4CCC(C(F)(F)F)CC4)nn3c(N3CCC[C@@](C)(C(=O)O)C3)c21
InChIInChI=1S/C25H33F3N4O2/c1-15-5-3-6-18-21(15)22(31-12-4-11-24(2,14-31)23(33)34)32-20(29-18)13-19(30-32)16-7-9-17(10-8-16)25(26,27)28/h13,15-17H,3-12,14H2,1-2H3,(H,33,34)/t15-,16?,17?,24+/m0/s1
InChIKeyCIDLXSIIKQLZLL-KRDUYBTQSA-N
XLogP5.70
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid (CID 146502738) is (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid is C[C@H]1CCCc2nc3cc(C4CCC(C(F)(F)F)CC4)nn3c(N3CCC[C@@](C)(C(=O)O)C3)c21.
What is the InChIKey of (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?
The InChIKey is CIDLXSIIKQLZLL-KRDUYBTQSA-N. The full InChI is InChI=1S/C25H33F3N4O2/c1-15-5-3-6-18-21(15)22(31-12-4-11-24(2,14-31)23(33)34)32-20(29-18)13-19(30-32)16-7-9-17(10-8-16)25(26,27)28/h13,15-17H,3-12,14H2,1-2H3,(H,33,34)/t15-,16?,17?,24+/m0/s1.
What are the key properties of (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?
(3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[(8S)-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146502738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).