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

C23H31F3N4O2 — CID 146502748

IUPAC(3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@H](C(=O)O)C2)c1C(C)C
InChIInChI=1S/C23H31F3N4O2/c1-13(2)20-14(3)27-19-11-18(15-6-8-17(9-7-15)23(24,25)26)28-30(19)21(20)29-10-4-5-16(12-29)22(31)32/h11,13,15-17H,4-10,12H2,1-3H3,(H,31,32)/t15?,16-,17?/m1/s1
InChIKeyDMFLJSHKIOZINU-AQFXKWCLSA-N
MW452.52 g/mol
LogP5.30
Rot. Bonds4

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

(3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146502748) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is (3R)-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(3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146502748
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC Name(3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@H](C(=O)O)C2)c1C(C)C
InChIInChI=1S/C23H31F3N4O2/c1-13(2)20-14(3)27-19-11-18(15-6-8-17(9-7-15)23(24,25)26)28-30(19)21(20)29-10-4-5-16(12-29)22(31)32/h11,13,15-17H,4-10,12H2,1-3H3,(H,31,32)/t15?,16-,17?/m1/s1
InChIKeyDMFLJSHKIOZINU-AQFXKWCLSA-N
XLogP5.30
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-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 (3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146502748) is (3R)-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 (3R)-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 (3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@H](C(=O)O)C2)c1C(C)C.
What is the InChIKey of (3R)-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 DMFLJSHKIOZINU-AQFXKWCLSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-13(2)20-14(3)27-19-11-18(15-6-8-17(9-7-15)23(24,25)26)28-30(19)21(20)29-10-4-5-16(12-29)22(31)32/h11,13,15-17H,4-10,12H2,1-3H3,(H,31,32)/t15?,16-,17?/m1/s1.
What are the key properties of (3R)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
(3R)-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 452.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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 146502748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).