N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C19H15F4N5O2 — CID 159711309

IUPACN-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c(C3OCCC(C(F)(F)F)N=C3N)c2)nc1
InChIInChI=1S/C19H15F4N5O2/c20-13-3-2-11(27-18(29)14-4-1-10(8-24)9-26-14)7-12(13)16-17(25)28-15(5-6-30-16)19(21,22)23/h1-4,7,9,15-16H,5-6H2,(H2,25,28)(H,27,29)
InChIKeyMYWITEHGUXPVMA-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.09
Rot. Bonds3

About N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 159711309) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID159711309
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC NameN-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c(C3OCCC(C(F)(F)F)N=C3N)c2)nc1
InChIInChI=1S/C19H15F4N5O2/c20-13-3-2-11(27-18(29)14-4-1-10(8-24)9-26-14)7-12(13)16-17(25)28-15(5-6-30-16)19(21,22)23/h1-4,7,9,15-16H,5-6H2,(H2,25,28)(H,27,29)
InChIKeyMYWITEHGUXPVMA-UHFFFAOYSA-N
XLogP3.09
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 138507990
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 57495992
N-[3-[(4S,5R,6R)-2-amino-5-fluoro-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 90303123
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155543145
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90147582
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123540419
N-[5'-amino-2'-(trifluoromethyl)spiro[1a,6a-dihydro-1H-cyclopropa[a]indene-6,3'-2,6-dihydro-1,4-oxazine]-4-yl]-5-cyanopyridine-2-carboxamide
CID 162589892
N-[3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 71112644
N-[6-[(4S,6S)-2-amino-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 90375310

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 159711309) is N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc(F)c(C3OCCC(C(F)(F)F)N=C3N)c2)nc1.
What is the InChIKey of N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is MYWITEHGUXPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c20-13-3-2-11(27-18(29)14-4-1-10(8-24)9-26-14)7-12(13)16-17(25)28-15(5-6-30-16)19(21,22)23/h1-4,7,9,15-16H,5-6H2,(H2,25,28)(H,27,29).
What are the key properties of N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 159711309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).