6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C26H29F3N6O3 — CID 66911132

IUPAC6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1cccc2[nH]ncc12)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H29F3N6O3/c1-25(2,38-21-5-3-4-20-19(21)13-32-34-20)24(37)33-16-10-17-7-8-18(11-16)35(17)22-9-6-15(12-30-22)23(36)31-14-26(27,28)29/h3-6,9,12-13,16-18H,7-8,10-11,14H2,1-2H3,(H,31,36)(H,32,34)(H,33,37)/t16?,17-,18+
InChIKeyITZXLQDGWQCGAE-AYHJJNSGSA-N
MW530.55 g/mol
LogP3.72
Rot. Bonds7

About 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 66911132) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID66911132
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1cccc2[nH]ncc12)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H29F3N6O3/c1-25(2,38-21-5-3-4-20-19(21)13-32-34-20)24(37)33-16-10-17-7-8-18(11-16)35(17)22-9-6-15(12-30-22)23(36)31-14-26(27,28)29/h3-6,9,12-13,16-18H,7-8,10-11,14H2,1-2H3,(H,31,36)(H,32,34)(H,33,37)/t16?,17-,18+
InChIKeyITZXLQDGWQCGAE-AYHJJNSGSA-N
XLogP3.72
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 66911132) is 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1cccc2[nH]ncc12)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is ITZXLQDGWQCGAE-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-25(2,38-21-5-3-4-20-19(21)13-32-34-20)24(37)33-16-10-17-7-8-18(11-16)35(17)22-9-6-15(12-30-22)23(36)31-14-26(27,28)29/h3-6,9,12-13,16-18H,7-8,10-11,14H2,1-2H3,(H,31,36)(H,32,34)(H,33,37)/t16?,17-,18+.
What are the key properties of 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-3-[[2-(1H-indazol-4-yloxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66911132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).