(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C23H32F2N6O4 — CID 163772660

IUPAC(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(CN3C[C@H](C(=O)O)CC(F)(F)C3)c(CC)n2)nnn1C
InChIInChI=1S/C23H32F2N6O4/c1-5-9-29(3)22(34)35-13-19-20(27-28-30(19)4)18-8-7-15(17(6-2)26-18)11-31-12-16(21(32)33)10-23(24,25)14-31/h7-8,16H,5-6,9-14H2,1-4H3,(H,32,33)/t16-/m1/s1
InChIKeyMHTWQWUHPREONE-MRXNPFEDSA-N
MW494.54 g/mol
LogP2.96
Rot. Bonds9

About (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 163772660) has the molecular formula C23H32F2N6O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID163772660
Molecular FormulaC23H32F2N6O4
Molecular Weight494.54 g/mol
Exact Mass494.25
IUPAC Name(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(CN3C[C@H](C(=O)O)CC(F)(F)C3)c(CC)n2)nnn1C
InChIInChI=1S/C23H32F2N6O4/c1-5-9-29(3)22(34)35-13-19-20(27-28-30(19)4)18-8-7-15(17(6-2)26-18)11-31-12-16(21(32)33)10-23(24,25)14-31/h7-8,16H,5-6,9-14H2,1-4H3,(H,32,33)/t16-/m1/s1
InChIKeyMHTWQWUHPREONE-MRXNPFEDSA-N
XLogP2.96
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729709
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
CID 162729799
1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 162729828
2-[(3S)-1-[6-[5-[[(5S)-5-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162729880
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730024
Methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 162730285
Methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 163500384
methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
CID 163735873
Tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate
CID 166105549
Methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate
CID 169096042
(3R)-1-[[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 169096044

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 163772660) is (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is CCCN(C)C(=O)OCc1c(-c2ccc(CN3C[C@H](C(=O)O)CC(F)(F)C3)c(CC)n2)nnn1C.
What is the InChIKey of (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is MHTWQWUHPREONE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32F2N6O4/c1-5-9-29(3)22(34)35-13-19-20(27-28-30(19)4)18-8-7-15(17(6-2)26-18)11-31-12-16(21(32)33)10-23(24,25)14-31/h7-8,16H,5-6,9-14H2,1-4H3,(H,32,33)/t16-/m1/s1.
What are the key properties of (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
(3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 163772660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).