9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C22H20F3N5O2 — CID 118124775

IUPAC9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)nc2c1NCCCN2C(=O)Nc1ccccn1
InChIInChI=1S/C22H20F3N5O2/c1-32-17-13-16(14-6-4-7-15(12-14)22(23,24)25)28-20-19(17)27-10-5-11-30(20)21(31)29-18-8-2-3-9-26-18/h2-4,6-9,12-13,27H,5,10-11H2,1H3,(H,26,29,31)
InChIKeyPCNFTQKIFXROGN-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.03
Rot. Bonds3

About 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124775) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124775
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)nc2c1NCCCN2C(=O)Nc1ccccn1
InChIInChI=1S/C22H20F3N5O2/c1-32-17-13-16(14-6-4-7-15(12-14)22(23,24)25)28-20-19(17)27-10-5-11-30(20)21(31)29-18-8-2-3-9-26-18/h2-4,6-9,12-13,27H,5,10-11H2,1H3,(H,26,29,31)
InChIKeyPCNFTQKIFXROGN-UHFFFAOYSA-N
XLogP5.03
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124775) is 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is COc1cc(-c2cccc(C(F)(F)F)c2)nc2c1NCCCN2C(=O)Nc1ccccn1.
What is the InChIKey of 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is PCNFTQKIFXROGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-32-17-13-16(14-6-4-7-15(12-14)22(23,24)25)28-20-19(17)27-10-5-11-30(20)21(31)29-18-8-2-3-9-26-18/h2-4,6-9,12-13,27H,5,10-11H2,1H3,(H,26,29,31).
What are the key properties of 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-N-pyridin-2-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).