[6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol

C27H30F5N5O2 — CID 177333677

IUPAC[6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol
SMILESCc1c(F)c(N)cc(-c2nc(OC(C)CC3(C)CCN3)c(CO)c(NCc3cccnc3)c2F)c1C(F)(F)F
InChIInChI=1S/C27H30F5N5O2/c1-14(10-26(3)6-8-36-26)39-25-18(13-38)23(35-12-16-5-4-7-34-11-16)22(29)24(37-25)17-9-19(33)21(28)15(2)20(17)27(30,31)32/h4-5,7,9,11,14,36,38H,6,8,10,12-13,33H2,1-3H3,(H,35,37)
InChIKeyOWWPUEPCHZMGQC-UHFFFAOYSA-N
MW551.56 g/mol
LogP5.35
Rot. Bonds9

About [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol

[6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol (PubChem CID 177333677) has the molecular formula C27H30F5N5O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol
PubChem CID177333677
Molecular FormulaC27H30F5N5O2
Molecular Weight551.56 g/mol
Exact Mass551.23
IUPAC Name[6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol
SMILESCc1c(F)c(N)cc(-c2nc(OC(C)CC3(C)CCN3)c(CO)c(NCc3cccnc3)c2F)c1C(F)(F)F
InChIInChI=1S/C27H30F5N5O2/c1-14(10-26(3)6-8-36-26)39-25-18(13-38)23(35-12-16-5-4-7-34-11-16)22(29)24(37-25)17-9-19(33)21(28)15(2)20(17)27(30,31)32/h4-5,7,9,11,14,36,38H,6,8,10,12-13,33H2,1-3H3,(H,35,37)
InChIKeyOWWPUEPCHZMGQC-UHFFFAOYSA-N
XLogP5.35
TPSA105.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[[2-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-fluoro-5-formyl-6-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-pyridinyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 177333819
(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-12-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333754
5-[[[(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-9-yl]amino]methyl]pyridine-2-carboxylic acid
CID 177333671
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde
CID 177333737
6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene
CID 177333606
N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-butan-2-yloxy-8-fluoro-2-[2-(1-methylimidazol-2-yl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane
CID 177041448
(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333753
[1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]cyclopropyl]methanol
CID 177041469
2-N-methyl-6-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717377
2-amino-3-methyl-N-(pyridin-3-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 22068505
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
4-methyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 54943459

Frequently Asked Questions

What is the IUPAC name of [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol?
The IUPAC name of [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol (CID 177333677) is [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol?
The canonical SMILES for [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol is Cc1c(F)c(N)cc(-c2nc(OC(C)CC3(C)CCN3)c(CO)c(NCc3cccnc3)c2F)c1C(F)(F)F.
What is the InChIKey of [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol?
The InChIKey is OWWPUEPCHZMGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N5O2/c1-14(10-26(3)6-8-36-26)39-25-18(13-38)23(35-12-16-5-4-7-34-11-16)22(29)24(37-25)17-9-19(33)21(28)15(2)20(17)27(30,31)32/h4-5,7,9,11,14,36,38H,6,8,10,12-13,33H2,1-3H3,(H,35,37).
What are the key properties of [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol?
[6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol has a molecular weight of 551.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[1-(2-methylazetidin-2-yl)propan-2-yloxy]-4-(pyridin-3-ylmethylamino)-3-pyridinyl]methanol is sourced from PubChem (CID 177333677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).