(3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid

C23H32F2N4O2 — CID 146502791

IUPAC(3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1nc2cc(C3CCC(F)(F)CC3)nn2c(N2CCC[C@](C)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C23H32F2N4O2/c1-14(2)19-15(3)26-18-12-17(16-6-9-23(24,25)10-7-16)27-29(18)20(19)28-11-5-8-22(4,13-28)21(30)31/h12,14,16H,5-11,13H2,1-4H3,(H,30,31)/t22-/m0/s1
InChIKeyNPSUCBFOGBVWFQ-QFIPXVFZSA-N
MW434.53 g/mol
LogP5.15
Rot. Bonds4

About (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid

(3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 146502791) has the molecular formula C23H32F2N4O2 and a molecular weight of 434.53 g/mol. Its IUPAC name is (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
PubChem CID146502791
Molecular FormulaC23H32F2N4O2
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC Name(3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCc1nc2cc(C3CCC(F)(F)CC3)nn2c(N2CCC[C@](C)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C23H32F2N4O2/c1-14(2)19-15(3)26-18-12-17(16-6-9-23(24,25)10-7-16)27-29(18)20(19)28-11-5-8-22(4,13-28)21(30)31/h12,14,16H,5-11,13H2,1-4H3,(H,30,31)/t22-/m0/s1
InChIKeyNPSUCBFOGBVWFQ-QFIPXVFZSA-N
XLogP5.15
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid (CID 146502791) is (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid is Cc1nc2cc(C3CCC(F)(F)CC3)nn2c(N2CCC[C@](C)(C(=O)O)C2)c1C(C)C.
What is the InChIKey of (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is NPSUCBFOGBVWFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32F2N4O2/c1-14(2)19-15(3)26-18-12-17(16-6-9-23(24,25)10-7-16)27-29(18)20(19)28-11-5-8-22(4,13-28)21(30)31/h12,14,16H,5-11,13H2,1-4H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
(3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 434.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4,4-difluorocyclohexyl)-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 146502791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).