5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H29F2N7O3S — CID 175814727

IUPAC5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1Nc1nc2cc(-c3cn[nH]c3)cc(OC3CCC(F)(F)CC3)n2n1
InChIInChI=1S/C22H29F2N7O3S/c1-14-13-30(35(2,32)33)8-5-18(14)27-21-28-19-9-15(16-11-25-26-12-16)10-20(31(19)29-21)34-17-3-6-22(23,24)7-4-17/h9-12,14,17-18H,3-8,13H2,1-2H3,(H,25,26)(H,27,29)/t14-,18+/m1/s1
InChIKeyTUFAKAAJLBBKQY-KDOFPFPSSA-N
MW509.58 g/mol
LogP3.16
Rot. Bonds6

About 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 175814727) has the molecular formula C22H29F2N7O3S and a molecular weight of 509.58 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID175814727
Molecular FormulaC22H29F2N7O3S
Molecular Weight509.58 g/mol
Exact Mass509.20
IUPAC Name5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1Nc1nc2cc(-c3cn[nH]c3)cc(OC3CCC(F)(F)CC3)n2n1
InChIInChI=1S/C22H29F2N7O3S/c1-14-13-30(35(2,32)33)8-5-18(14)27-21-28-19-9-15(16-11-25-26-12-16)10-20(31(19)29-21)34-17-3-6-22(23,24)7-4-17/h9-12,14,17-18H,3-8,13H2,1-2H3,(H,25,26)(H,27,29)/t14-,18+/m1/s1
InChIKeyTUFAKAAJLBBKQY-KDOFPFPSSA-N
XLogP3.16
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 175814727) is 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1Nc1nc2cc(-c3cn[nH]c3)cc(OC3CCC(F)(F)CC3)n2n1.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is TUFAKAAJLBBKQY-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H29F2N7O3S/c1-14-13-30(35(2,32)33)8-5-18(14)27-21-28-19-9-15(16-11-25-26-12-16)10-20(31(19)29-21)34-17-3-6-22(23,24)7-4-17/h9-12,14,17-18H,3-8,13H2,1-2H3,(H,25,26)(H,27,29)/t14-,18+/m1/s1.
What are the key properties of 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 509.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 175814727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).