CID 174072278

C21H18BClF6N4O3 — CID 174072278

IUPAC—
SMILES[B][C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18BClF6N4O3/c22-20(12-9-30-11-31-10-12,18(35)32-13-5-7-19(25,26)8-6-13)33(17(34)16(23)24)14-1-3-15(4-2-14)36-21(27,28)29/h1-4,9-11,13,16H,5-8H2,(H,32,35)/t16-,20-/m0/s1
InChIKeyPCRLLKVRCZBICM-JXFKEZNVSA-N
MW534.65 g/mol
LogP3.96
Rot. Bonds7

About CID 174072278

CID 174072278 (PubChem CID 174072278) has the molecular formula C21H18BClF6N4O3 and a molecular weight of 534.65 g/mol.

Molecular Properties

Compound NameCID 174072278
PubChem CID174072278
Molecular FormulaC21H18BClF6N4O3
Molecular Weight534.65 g/mol
Exact Mass534.11
IUPAC Name—
SMILES[B][C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18BClF6N4O3/c22-20(12-9-30-11-31-10-12,18(35)32-13-5-7-19(25,26)8-6-13)33(17(34)16(23)24)14-1-3-15(4-2-14)36-21(27,28)29/h1-4,9-11,13,16H,5-8H2,(H,32,35)/t16-,20-/m0/s1
InChIKeyPCRLLKVRCZBICM-JXFKEZNVSA-N
XLogP3.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174072314
CID 174072314
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 168511483
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
CID 168511507
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide
CID 174177184
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
N-(4,4-difluorocyclohexyl)-4-(trifluoromethoxy)aniline
CID 177312690
(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 174178039
(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 174178037
N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 156893071
N-(4-hydroxy-4-phenylcyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 154861590
1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893675

Frequently Asked Questions

What is the IUPAC name of CID 174072278?
The IUPAC name of CID 174072278 (CID 174072278) is not available.
What is the SMILES notation for CID 174072278?
The canonical SMILES for CID 174072278 is [B][C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of CID 174072278?
The InChIKey is PCRLLKVRCZBICM-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H18BClF6N4O3/c22-20(12-9-30-11-31-10-12,18(35)32-13-5-7-19(25,26)8-6-13)33(17(34)16(23)24)14-1-3-15(4-2-14)36-21(27,28)29/h1-4,9-11,13,16H,5-8H2,(H,32,35)/t16-,20-/m0/s1.
What are the key properties of CID 174072278?
CID 174072278 has a molecular weight of 534.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072278 is sourced from PubChem (CID 174072278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).