2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide

C27H33F3N6O2 — CID 155347272

IUPAC2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide
SMILESCn1cc2c(C(=O)NN3CCC(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C27H33F3N6O2/c1-34-17-22-21(3-2-4-24(22)32-34)26(37)33-36-15-8-19(9-16-36)7-12-35-13-10-20-5-6-25(31-23(20)11-14-35)38-18-27(28,29)30/h2-6,17,19H,7-16,18H2,1H3,(H,33,37)
InChIKeyZRSYGNXIJUXTIX-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.76
Rot. Bonds7

About 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide

2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide (PubChem CID 155347272) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide
PubChem CID155347272
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide
SMILESCn1cc2c(C(=O)NN3CCC(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C27H33F3N6O2/c1-34-17-22-21(3-2-4-24(22)32-34)26(37)33-36-15-8-19(9-16-36)7-12-35-13-10-20-5-6-25(31-23(20)11-14-35)38-18-27(28,29)30/h2-6,17,19H,7-16,18H2,1H3,(H,33,37)
InChIKeyZRSYGNXIJUXTIX-UHFFFAOYSA-N
XLogP3.76
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide (CID 155347272) is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide is Cn1cc2c(C(=O)NN3CCC(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide?
The InChIKey is ZRSYGNXIJUXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-34-17-22-21(3-2-4-24(22)32-34)26(37)33-36-15-8-19(9-16-36)7-12-35-13-10-20-5-6-25(31-23(20)11-14-35)38-18-27(28,29)30/h2-6,17,19H,7-16,18H2,1H3,(H,33,37).
What are the key properties of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide?
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]piperidin-1-yl]indazole-4-carboxamide is sourced from PubChem (CID 155347272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).