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

C21H16F3N5O2 — CID 162589892

IUPACN-[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
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(N=C(N)COC2C(F)(F)F)C2CC32)nc1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)19-20(29-17(26)9-31-19)14-5-11(2-3-12(14)13-6-15(13)20)28-18(30)16-4-1-10(7-25)8-27-16/h1-5,8,13,15,19H,6,9H2,(H2,26,29)(H,28,30)
InChIKeyPSMDHMJLYXRLTB-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.84
Rot. Bonds2

About 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

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 (PubChem CID 162589892) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162589892
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC NameN-[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
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(N=C(N)COC2C(F)(F)F)C2CC32)nc1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)19-20(29-17(26)9-31-19)14-5-11(2-3-12(14)13-6-15(13)20)28-18(30)16-4-1-10(7-25)8-27-16/h1-5,8,13,15,19H,6,9H2,(H2,26,29)(H,28,30)
InChIKeyPSMDHMJLYXRLTB-UHFFFAOYSA-N
XLogP2.84
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 159711309
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
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
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-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-chlorophenyl]-5-cyanopyridine-2-carboxamide
CID 123933124
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-[(2S,3R)-5-amino-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122387737
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755115
N-(3-aminophenyl)-5-cyanopyridine-2-carboxamide
CID 63725037
N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118033381
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(N=C(N)COC2C(F)(F)F)C2CC32)nc1.
What is the InChIKey of 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?
The InChIKey is PSMDHMJLYXRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)19-20(29-17(26)9-31-19)14-5-11(2-3-12(14)13-6-15(13)20)28-18(30)16-4-1-10(7-25)8-27-16/h1-5,8,13,15,19H,6,9H2,(H2,26,29)(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 427.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162589892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).