4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile

C25H26F3N5O — CID 174336229

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile
SMILESCC(O)N[C@@H]1CCN(c2ccc3ncc(C#N)c(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C25H26F3N5O/c1-14(19-4-3-5-20(23(19)26)25(27)28)31-24-16(11-29)12-30-22-7-6-18(10-21(22)24)33-9-8-17(13-33)32-15(2)34/h3-7,10,12,14-15,17,25,32,34H,8-9,13H2,1-2H3,(H,30,31)/t14-,15?,17-/m1/s1
InChIKeyGAFSHORSNXTOQW-XZDBBAETSA-N
MW469.51 g/mol
LogP4.86
Rot. Bonds7

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile (PubChem CID 174336229) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile
PubChem CID174336229
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile
SMILESCC(O)N[C@@H]1CCN(c2ccc3ncc(C#N)c(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C25H26F3N5O/c1-14(19-4-3-5-20(23(19)26)25(27)28)31-24-16(11-29)12-30-22-7-6-18(10-21(22)24)33-9-8-17(13-33)32-15(2)34/h3-7,10,12,14-15,17,25,32,34H,8-9,13H2,1-2H3,(H,30,31)/t14-,15?,17-/m1/s1
InChIKeyGAFSHORSNXTOQW-XZDBBAETSA-N
XLogP4.86
TPSA84.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile (CID 174336229) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile is CC(O)N[C@@H]1CCN(c2ccc3ncc(C#N)c(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile?
The InChIKey is GAFSHORSNXTOQW-XZDBBAETSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-14(19-4-3-5-20(23(19)26)25(27)28)31-24-16(11-29)12-30-22-7-6-18(10-21(22)24)33-9-8-17(13-33)32-15(2)34/h3-7,10,12,14-15,17,25,32,34H,8-9,13H2,1-2H3,(H,30,31)/t14-,15?,17-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile has a molecular weight of 469.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 174336229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).