CID 174095072

C25H23B3F2N4O3 — CID 174095072

IUPAC—
SMILES[B]C([B])([B])c1ccc2c(c1)nc(-c1c(F)cc(N3CCCC3=O)cc1F)n2C[C@H]1CN(C(C)=O)CCO1
InChIInChI=1S/C25H23B3F2N4O3/c1-14(35)32-7-8-37-17(12-32)13-34-21-5-4-15(25(26,27)28)9-20(21)31-24(34)23-18(29)10-16(11-19(23)30)33-6-2-3-22(33)36/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3/t17-/m1/s1
InChIKeyBTPGOVXEDDRGRJ-QGZVFWFLSA-N
MW497.92 g/mol
LogP1.97
Rot. Bonds5

About CID 174095072

CID 174095072 (PubChem CID 174095072) has the molecular formula C25H23B3F2N4O3 and a molecular weight of 497.92 g/mol.

Molecular Properties

Compound NameCID 174095072
PubChem CID174095072
Molecular FormulaC25H23B3F2N4O3
Molecular Weight497.92 g/mol
Exact Mass498.20
IUPAC Name—
SMILES[B]C([B])([B])c1ccc2c(c1)nc(-c1c(F)cc(N3CCCC3=O)cc1F)n2C[C@H]1CN(C(C)=O)CCO1
InChIInChI=1S/C25H23B3F2N4O3/c1-14(35)32-7-8-37-17(12-32)13-34-21-5-4-15(25(26,27)28)9-20(21)31-24(34)23-18(29)10-16(11-19(23)30)33-6-2-3-22(33)36/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3/t17-/m1/s1
InChIKeyBTPGOVXEDDRGRJ-QGZVFWFLSA-N
XLogP1.97
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one
CID 162729015
methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
CID 163637708
1-[3,5-difluoro-4-[7-methyl-3-[[(2S)-4-propanoylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]phenyl]pyrrolidin-2-one
CID 162354662
1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one
CID 170067255
4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide
CID 170067187
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 162729034
1-[4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]imidazolidin-2-one
CID 162354624
(2R)-2-ethyl-N-[3-(2-oxopiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 124625433
1-[(4-acetylmorpholin-2-yl)methyl]-3-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]urea
CID 118764614
2-[(2R)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125119172
1-[(2S)-2-[[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]methyl]morpholin-4-yl]ethanone
CID 171763604

Frequently Asked Questions

What is the IUPAC name of CID 174095072?
The IUPAC name of CID 174095072 (CID 174095072) is not available.
What is the SMILES notation for CID 174095072?
The canonical SMILES for CID 174095072 is [B]C([B])([B])c1ccc2c(c1)nc(-c1c(F)cc(N3CCCC3=O)cc1F)n2C[C@H]1CN(C(C)=O)CCO1.
What is the InChIKey of CID 174095072?
The InChIKey is BTPGOVXEDDRGRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23B3F2N4O3/c1-14(35)32-7-8-37-17(12-32)13-34-21-5-4-15(25(26,27)28)9-20(21)31-24(34)23-18(29)10-16(11-19(23)30)33-6-2-3-22(33)36/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3/t17-/m1/s1.
What are the key properties of CID 174095072?
CID 174095072 has a molecular weight of 497.92 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095072 is sourced from PubChem (CID 174095072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).