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

C26H29ClF3N5O4 — CID 67276137

IUPAC6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1C(N)=O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H29ClF3N5O4/c1-25(2,39-20-7-4-15(27)9-19(20)22(31)36)24(38)34-16-10-17-5-6-18(11-16)35(17)21-8-3-14(12-32-21)23(37)33-13-26(28,29)30/h3-4,7-9,12,16-18H,5-6,10-11,13H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t16?,17-,18+
InChIKeyVAPHWQWBWJPBNC-AYHJJNSGSA-N
MW568.00 g/mol
LogP3.60
Rot. Bonds8

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

6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 67276137) has the molecular formula C26H29ClF3N5O4 and a molecular weight of 568.00 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-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-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID67276137
Molecular FormulaC26H29ClF3N5O4
Molecular Weight568.00 g/mol
Exact Mass567.19
IUPAC Name6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1C(N)=O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H29ClF3N5O4/c1-25(2,39-20-7-4-15(27)9-19(20)22(31)36)24(38)34-16-10-17-5-6-18(11-16)35(17)21-8-3-14(12-32-21)23(37)33-13-26(28,29)30/h3-4,7-9,12,16-18H,5-6,10-11,13H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t16?,17-,18+
InChIKeyVAPHWQWBWJPBNC-AYHJJNSGSA-N
XLogP3.60
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.00
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-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-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 67276137) is 6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-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-(2-carbamoyl-4-chlorophenoxy)-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-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1C(N)=O)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-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is VAPHWQWBWJPBNC-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H29ClF3N5O4/c1-25(2,39-20-7-4-15(27)9-19(20)22(31)36)24(38)34-16-10-17-5-6-18(11-16)35(17)21-8-3-14(12-32-21)23(37)33-13-26(28,29)30/h3-4,7-9,12,16-18H,5-6,10-11,13H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t16?,17-,18+.
What are the key properties of 6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[(1S,5R)-3-[[2-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 568.00 g/mol, XLogP of 3.60, 8 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-(2-carbamoyl-4-chlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67276137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).