N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine

C22H22F3N7O — CID 176827419

IUPACN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(N3CCOCC3)c3nncn3c2n1
InChIInChI=1S/C22H22F3N7O/c1-12(14-4-3-5-15(18(14)23)19(24)25)27-20-16-10-17(31-6-8-33-9-7-31)22-30-26-11-32(22)21(16)29-13(2)28-20/h3-5,10-12,19H,6-9H2,1-2H3,(H,27,28,29)
InChIKeyCXNZRFYXZUNWQD-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.07
Rot. Bonds5

About N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine (PubChem CID 176827419) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
PubChem CID176827419
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(N3CCOCC3)c3nncn3c2n1
InChIInChI=1S/C22H22F3N7O/c1-12(14-4-3-5-15(18(14)23)19(24)25)27-20-16-10-17(31-6-8-33-9-7-31)22-30-26-11-32(22)21(16)29-13(2)28-20/h3-5,10-12,19H,6-9H2,1-2H3,(H,27,28,29)
InChIKeyCXNZRFYXZUNWQD-UHFFFAOYSA-N
XLogP4.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine with MolForge

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Related Compounds

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
1-[3-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 176827316
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 176827447
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 164596815
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164918584
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827348
6-(3-aminoazetidin-1-yl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 175376919
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile
CID 177315245
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-7-(3,6-dihydro-2H-pyran-4-yl)-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 171415405

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
The IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine (CID 176827419) is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine.
What is the SMILES notation for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
The canonical SMILES for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(N3CCOCC3)c3nncn3c2n1.
What is the InChIKey of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
The InChIKey is CXNZRFYXZUNWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-12(14-4-3-5-15(18(14)23)19(24)25)27-20-16-10-17(31-6-8-33-9-7-31)22-30-26-11-32(22)21(16)29-13(2)28-20/h3-5,10-12,19H,6-9H2,1-2H3,(H,27,28,29).
What are the key properties of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine has a molecular weight of 457.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine is sourced from PubChem (CID 176827419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).