N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C20H25F2N5O3 — CID 126617547

IUPACN-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2cc(C(=O)Nc3ccn(C(F)F)n3)c3c(n2)CCOCC3)C[C@H](C)O1
InChIInChI=1S/C20H25F2N5O3/c1-12-10-26(11-13(2)30-12)18-9-15(14-4-7-29-8-5-16(14)23-18)19(28)24-17-3-6-27(25-17)20(21)22/h3,6,9,12-13,20H,4-5,7-8,10-11H2,1-2H3,(H,24,25,28)/t12-,13+
InChIKeyOREUPSFOULEJIO-BETUJISGSA-N
MW421.45 g/mol
LogP2.65
Rot. Bonds4

About N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 126617547) has the molecular formula C20H25F2N5O3 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID126617547
Molecular FormulaC20H25F2N5O3
Molecular Weight421.45 g/mol
Exact Mass421.19
IUPAC NameN-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2cc(C(=O)Nc3ccn(C(F)F)n3)c3c(n2)CCOCC3)C[C@H](C)O1
InChIInChI=1S/C20H25F2N5O3/c1-12-10-26(11-13(2)30-12)18-9-15(14-4-7-29-8-5-16(14)23-18)19(28)24-17-3-6-27(25-17)20(21)22/h3,6,9,12-13,20H,4-5,7-8,10-11H2,1-2H3,(H,24,25,28)/t12-,13+
InChIKeyOREUPSFOULEJIO-BETUJISGSA-N
XLogP2.65
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-N-(6-methoxypyridazin-3-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 145261252
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126615919
N-(3-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210465
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 147450184
N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126600670
N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid
CID 126600684
5-bromo-N-[1-(difluoromethyl)pyrazol-3-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 167840668
N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617556
2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid
CID 126620481
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072790
methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609728

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 126617547) is N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is C[C@@H]1CN(c2cc(C(=O)Nc3ccn(C(F)F)n3)c3c(n2)CCOCC3)C[C@H](C)O1.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is OREUPSFOULEJIO-BETUJISGSA-N. The full InChI is InChI=1S/C20H25F2N5O3/c1-12-10-26(11-13(2)30-12)18-9-15(14-4-7-29-8-5-16(14)23-18)19(28)24-17-3-6-27(25-17)20(21)22/h3,6,9,12-13,20H,4-5,7-8,10-11H2,1-2H3,(H,24,25,28)/t12-,13+.
What are the key properties of N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 126617547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).