1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol

C24H38F2N6O2 — CID 166527556

IUPAC1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
SMILESCCC(F)F.[H]/N=C/c1c(C(O)(CCC)CCC)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C21H32N6O2.C3H6F2/c1-4-7-21(28,8-5-2)17-12-19(27-10-11-29-14-15(27)3)25-20(16(17)13-22)24-18-6-9-23-26-18;1-2-3(4)5/h6,9,12-13,15,22,28H,4-5,7-8,10-11,14H2,1-3H3,(H2,23,24,25,26);3H,2H2,1H3/b22-13+;
InChIKeyZNUIPMXSEJFHEX-PNAHYYPNSA-N
MW480.60 g/mol
LogP5.22
Rot. Bonds10

About 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol

1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol (PubChem CID 166527556) has the molecular formula C24H38F2N6O2 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol.

Molecular Properties

Compound Name1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
PubChem CID166527556
Molecular FormulaC24H38F2N6O2
Molecular Weight480.60 g/mol
Exact Mass480.30
IUPAC Name1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
SMILESCCC(F)F.[H]/N=C/c1c(C(O)(CCC)CCC)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C21H32N6O2.C3H6F2/c1-4-7-21(28,8-5-2)17-12-19(27-10-11-29-14-15(27)3)25-20(16(17)13-22)24-18-6-9-23-26-18;1-2-3(4)5/h6,9,12-13,15,22,28H,4-5,7-8,10-11,14H2,1-3H3,(H2,23,24,25,26);3H,2H2,1H3/b22-13+;
InChIKeyZNUIPMXSEJFHEX-PNAHYYPNSA-N
XLogP5.22
TPSA110.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide
CID 176647786
3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)-4-(1,3,4-thiadiazol-2-yl)pyridin-2-amine
CID 155585687
4-[3-(dimethylamino)prop-1-ynyl]-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647369
1-(3-hydroxyazetidin-1-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-yn-1-one
CID 176647801
methane;3-methanimidoyl-6-(3-methylmorpholin-4-yl)-4-[(5S)-8-oxabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166149944
1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol
CID 165400517
1-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]but-3-yne-1,2-dione
CID 176647574
4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
CID 176647796
4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol
CID 176647554
3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-4-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 176647524

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol?
The IUPAC name of 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol (CID 166527556) is 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol.
What is the SMILES notation for 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol?
The canonical SMILES for 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol is CCC(F)F.[H]/N=C/c1c(C(O)(CCC)CCC)cc(N2CCOCC2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol?
The InChIKey is ZNUIPMXSEJFHEX-PNAHYYPNSA-N. The full InChI is InChI=1S/C21H32N6O2.C3H6F2/c1-4-7-21(28,8-5-2)17-12-19(27-10-11-29-14-15(27)3)25-20(16(17)13-22)24-18-6-9-23-26-18;1-2-3(4)5/h6,9,12-13,15,22,28H,4-5,7-8,10-11,14H2,1-3H3,(H2,23,24,25,26);3H,2H2,1H3/b22-13+;.
What are the key properties of 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol?
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol has a molecular weight of 480.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol is sourced from PubChem (CID 166527556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).