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

C27H32F3N5O3 — CID 138671152

IUPAC2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide
SMILESCn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2n1
InChIInChI=1S/C27H32F3N5O3/c1-34-15-22-21(3-2-4-24(22)33-34)26(36)31-19-6-7-20(37-16-19)10-13-35-12-9-18-5-8-25(32-23(18)11-14-35)38-17-27(28,29)30/h2-5,8,15,19-20H,6-7,9-14,16-17H2,1H3,(H,31,36)/t19-,20+/m0/s1
InChIKeyDQPNZJRSJFNUQR-VQTJNVASSA-N
MW531.58 g/mol
LogP3.68
Rot. Bonds7

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

2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide (PubChem CID 138671152) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide
PubChem CID138671152
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide
SMILESCn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2n1
InChIInChI=1S/C27H32F3N5O3/c1-34-15-22-21(3-2-4-24(22)33-34)26(36)31-19-6-7-20(37-16-19)10-13-35-12-9-18-5-8-25(32-23(18)11-14-35)38-17-27(28,29)30/h2-5,8,15,19-20H,6-7,9-14,16-17H2,1H3,(H,31,36)/t19-,20+/m0/s1
InChIKeyDQPNZJRSJFNUQR-VQTJNVASSA-N
XLogP3.68
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide (CID 138671152) is 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide is Cn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2n1.
What is the InChIKey of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide?
The InChIKey is DQPNZJRSJFNUQR-VQTJNVASSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-34-15-22-21(3-2-4-24(22)33-34)26(36)31-19-6-7-20(37-16-19)10-13-35-12-9-18-5-8-25(32-23(18)11-14-35)38-17-27(28,29)30/h2-5,8,15,19-20H,6-7,9-14,16-17H2,1H3,(H,31,36)/t19-,20+/m0/s1.
What are the key properties of 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide?
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide is sourced from PubChem (CID 138671152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).