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

C24H32F4N4O2 — CID 146502735

IUPAC(3S)-3-(fluoromethyl)-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@@](CF)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C24H32F4N4O2/c1-14(2)20-15(3)29-19-11-18(16-5-7-17(8-6-16)24(26,27)28)30-32(19)21(20)31-10-4-9-23(12-25,13-31)22(33)34/h11,14,16-17H,4-10,12-13H2,1-3H3,(H,33,34)/t16?,17?,23-/m0/s1
InChIKeyRZWACFXRVLCYDS-OCJFHSIUSA-N
MW484.54 g/mol
LogP5.64
Rot. Bonds5

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

(3S)-3-(fluoromethyl)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146502735) has the molecular formula C24H32F4N4O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is (3S)-3-(fluoromethyl)-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-(fluoromethyl)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146502735
Molecular FormulaC24H32F4N4O2
Molecular Weight484.54 g/mol
Exact Mass484.25
IUPAC Name(3S)-3-(fluoromethyl)-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@@](CF)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C24H32F4N4O2/c1-14(2)20-15(3)29-19-11-18(16-5-7-17(8-6-16)24(26,27)28)30-32(19)21(20)31-10-4-9-23(12-25,13-31)22(33)34/h11,14,16-17H,4-10,12-13H2,1-3H3,(H,33,34)/t16?,17?,23-/m0/s1
InChIKeyRZWACFXRVLCYDS-OCJFHSIUSA-N
XLogP5.64
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146502735) is (3S)-3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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@@](CF)(C(=O)O)C2)c1C(C)C.
What is the InChIKey of (3S)-3-(fluoromethyl)-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 RZWACFXRVLCYDS-OCJFHSIUSA-N. The full InChI is InChI=1S/C24H32F4N4O2/c1-14(2)20-15(3)29-19-11-18(16-5-7-17(8-6-16)24(26,27)28)30-32(19)21(20)31-10-4-9-23(12-25,13-31)22(33)34/h11,14,16-17H,4-10,12-13H2,1-3H3,(H,33,34)/t16?,17?,23-/m0/s1.
What are the key properties of (3S)-3-(fluoromethyl)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
(3S)-3-(fluoromethyl)-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 484.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(fluoromethyl)-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 146502735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).