N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C26H30F4N6O2 — CID 177295196

IUPACN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCO[C@@H]1CCN(C2CCN(c3cc(C(=O)N[C@H](C)c4cccc(C(F)(F)F)c4F)cn4cnnc34)CC2)C1
InChIInChI=1S/C26H30F4N6O2/c1-16(20-4-3-5-21(23(20)27)26(28,29)30)32-25(37)17-12-22(24-33-31-15-36(24)13-17)34-9-6-18(7-10-34)35-11-8-19(14-35)38-2/h3-5,12-13,15-16,18-19H,6-11,14H2,1-2H3,(H,32,37)/t16-,19-/m1/s1
InChIKeySJVDKEQNEPPISQ-VQIMIIECSA-N
MW534.56 g/mol
LogP4.07
Rot. Bonds6

About N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 177295196) has the molecular formula C26H30F4N6O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID177295196
Molecular FormulaC26H30F4N6O2
Molecular Weight534.56 g/mol
Exact Mass534.24
IUPAC NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCO[C@@H]1CCN(C2CCN(c3cc(C(=O)N[C@H](C)c4cccc(C(F)(F)F)c4F)cn4cnnc34)CC2)C1
InChIInChI=1S/C26H30F4N6O2/c1-16(20-4-3-5-21(23(20)27)26(28,29)30)32-25(37)17-12-22(24-33-31-15-36(24)13-17)34-9-6-18(7-10-34)35-11-8-19(14-35)38-2/h3-5,12-13,15-16,18-19H,6-11,14H2,1-2H3,(H,32,37)/t16-,19-/m1/s1
InChIKeySJVDKEQNEPPISQ-VQIMIIECSA-N
XLogP4.07
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 177295196) is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CO[C@@H]1CCN(C2CCN(c3cc(C(=O)N[C@H](C)c4cccc(C(F)(F)F)c4F)cn4cnnc34)CC2)C1.
What is the InChIKey of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is SJVDKEQNEPPISQ-VQIMIIECSA-N. The full InChI is InChI=1S/C26H30F4N6O2/c1-16(20-4-3-5-21(23(20)27)26(28,29)30)32-25(37)17-12-22(24-33-31-15-36(24)13-17)34-9-6-18(7-10-34)35-11-8-19(14-35)38-2/h3-5,12-13,15-16,18-19H,6-11,14H2,1-2H3,(H,32,37)/t16-,19-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 177295196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).