6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid

C28H36ClF2N5O2 — CID 166677642

IUPAC6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid
SMILESCC1=CC(Nc2cc(C(=O)O)c(F)c(C[C@H]3CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)NN1C(C)(C)C
InChIInChI=1S/C28H36ClF2N5O2/c1-16-11-18(9-10-35(16)15-19-7-6-8-21(29)25(19)30)13-22-26(31)20(27(37)38)14-23(32-22)33-24-12-17(2)36(34-24)28(3,4)5/h6-8,12,14,16,18,24,34H,9-11,13,15H2,1-5H3,(H,32,33)(H,37,38)/t16-,18+,24?/m1/s1
InChIKeyHAFUXKGFPVXRJQ-AHRLYPMVSA-N
MW548.08 g/mol
LogP5.82
Rot. Bonds7

About 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid

6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid (PubChem CID 166677642) has the molecular formula C28H36ClF2N5O2 and a molecular weight of 548.08 g/mol. Its IUPAC name is 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid
PubChem CID166677642
Molecular FormulaC28H36ClF2N5O2
Molecular Weight548.08 g/mol
Exact Mass547.25
IUPAC Name6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid
SMILESCC1=CC(Nc2cc(C(=O)O)c(F)c(C[C@H]3CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)NN1C(C)(C)C
InChIInChI=1S/C28H36ClF2N5O2/c1-16-11-18(9-10-35(16)15-19-7-6-8-21(29)25(19)30)13-22-26(31)20(27(37)38)14-23(32-22)33-24-12-17(2)36(34-24)28(3,4)5/h6-8,12,14,16,18,24,34H,9-11,13,15H2,1-5H3,(H,32,33)(H,37,38)/t16-,18+,24?/m1/s1
InChIKeyHAFUXKGFPVXRJQ-AHRLYPMVSA-N
XLogP5.82
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone
CID 175764827
6-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-5-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-pyrimidin-2-ylpyridin-2-amine
CID 175764820
4-chloro-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 166678038
tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
CID 163303912
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 121333423
N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine
CID 166678053
[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
CID 175223802
6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-(difluoromethyl)-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 166678029
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(morpholine-4-carbonyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 164812276
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 164812475
6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 175764845
(2-amino-2-methylpropyl) (4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 123132329

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid (CID 166677642) is 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid is CC1=CC(Nc2cc(C(=O)O)c(F)c(C[C@H]3CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)NN1C(C)(C)C.
What is the InChIKey of 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid?
The InChIKey is HAFUXKGFPVXRJQ-AHRLYPMVSA-N. The full InChI is InChI=1S/C28H36ClF2N5O2/c1-16-11-18(9-10-35(16)15-19-7-6-8-21(29)25(19)30)13-22-26(31)20(27(37)38)14-23(32-22)33-24-12-17(2)36(34-24)28(3,4)5/h6-8,12,14,16,18,24,34H,9-11,13,15H2,1-5H3,(H,32,33)(H,37,38)/t16-,18+,24?/m1/s1.
What are the key properties of 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid?
6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid has a molecular weight of 548.08 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butyl-3-methyl-1,5-dihydropyrazol-5-yl)amino]-2-[[(2R,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 166677642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).