[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone

C22H21F4N5O — CID 146515608

IUPAC[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone
SMILESC/N=C(/C1=C(N)CN(C(=O)C2=C(C)NC3C=CC(F)=CN23)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H21F4N5O/c1-11-21(31-9-13(23)3-4-18(31)29-11)22(32)30-6-5-14(17(27)10-30)20(28-2)12-7-15(24)19(26)16(25)8-12/h3-4,7-9,18,29H,5-6,10,27H2,1-2H3/b28-20+
InChIKeySZTWEMVMIJPBIR-VFCFBJKWSA-N
MW447.44 g/mol
LogP2.81
Rot. Bonds3

About [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone

[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone (PubChem CID 146515608) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone
PubChem CID146515608
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone
SMILESC/N=C(/C1=C(N)CN(C(=O)C2=C(C)NC3C=CC(F)=CN23)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H21F4N5O/c1-11-21(31-9-13(23)3-4-18(31)29-11)22(32)30-6-5-14(17(27)10-30)20(28-2)12-7-15(24)19(26)16(25)8-12/h3-4,7-9,18,29H,5-6,10,27H2,1-2H3/b28-20+
InChIKeySZTWEMVMIJPBIR-VFCFBJKWSA-N
XLogP2.81
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone
CID 146515522
[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone
CID 156717440
4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one
CID 65361612
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119564732
(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188677
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
(4-amino-3,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 55160201
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 95759043
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 95759040
(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 79994422

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone?
The IUPAC name of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone (CID 146515608) is [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone.
What is the SMILES notation for [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone?
The canonical SMILES for [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone is C/N=C(/C1=C(N)CN(C(=O)C2=C(C)NC3C=CC(F)=CN23)CC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone?
The InChIKey is SZTWEMVMIJPBIR-VFCFBJKWSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-11-21(31-9-13(23)3-4-18(31)29-11)22(32)30-6-5-14(17(27)10-30)20(28-2)12-7-15(24)19(26)16(25)8-12/h3-4,7-9,18,29H,5-6,10,27H2,1-2H3/b28-20+.
What are the key properties of [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone?
[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone has a molecular weight of 447.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone is sourced from PubChem (CID 146515608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).