CID 174336933

C27H29BF3N3O2 — CID 174336933

IUPAC—
SMILES[B]c1cc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc([C@]3(OC)CCN(C(=O)C(C)C)C3)ccc2n1
InChIInChI=1S/C27H29BF3N3O2/c1-15(2)26(35)34-11-10-27(14-34,36-4)17-8-9-21-20(12-17)22(13-23(28)33-21)32-16(3)18-6-5-7-19(24(18)29)25(30)31/h5-9,12-13,15-16,25H,10-11,14H2,1-4H3,(H,32,33)/t16-,27+/m1/s1
InChIKeyKQYOGYSOKBEXKQ-JWIGPWBQSA-N
MW495.35 g/mol
LogP5.01
Rot. Bonds7

About CID 174336933

CID 174336933 (PubChem CID 174336933) has the molecular formula C27H29BF3N3O2 and a molecular weight of 495.35 g/mol.

Molecular Properties

Compound NameCID 174336933
PubChem CID174336933
Molecular FormulaC27H29BF3N3O2
Molecular Weight495.35 g/mol
Exact Mass495.23
IUPAC Name—
SMILES[B]c1cc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc([C@]3(OC)CCN(C(=O)C(C)C)C3)ccc2n1
InChIInChI=1S/C27H29BF3N3O2/c1-15(2)26(35)34-11-10-27(14-34,36-4)17-8-9-21-20(12-17)22(13-23(28)33-21)32-16(3)18-6-5-7-19(24(18)29)25(30)31/h5-9,12-13,15-16,25H,10-11,14H2,1-4H3,(H,32,33)/t16-,27+/m1/s1
InChIKeyKQYOGYSOKBEXKQ-JWIGPWBQSA-N
XLogP5.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 171658375
6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one
CID 167022945
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
CID 175866639
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763
tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one
CID 167022725
CID 171658486
CID 171658486
3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one
CID 170760533
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
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287

Frequently Asked Questions

What is the IUPAC name of CID 174336933?
The IUPAC name of CID 174336933 (CID 174336933) is not available.
What is the SMILES notation for CID 174336933?
The canonical SMILES for CID 174336933 is [B]c1cc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc([C@]3(OC)CCN(C(=O)C(C)C)C3)ccc2n1.
What is the InChIKey of CID 174336933?
The InChIKey is KQYOGYSOKBEXKQ-JWIGPWBQSA-N. The full InChI is InChI=1S/C27H29BF3N3O2/c1-15(2)26(35)34-11-10-27(14-34,36-4)17-8-9-21-20(12-17)22(13-23(28)33-21)32-16(3)18-6-5-7-19(24(18)29)25(30)31/h5-9,12-13,15-16,25H,10-11,14H2,1-4H3,(H,32,33)/t16-,27+/m1/s1.
What are the key properties of CID 174336933?
CID 174336933 has a molecular weight of 495.35 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174336933 is sourced from PubChem (CID 174336933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).