N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H18ClF2N5O3 — CID 146458588

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CC(O)C1
InChIInChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-15(2-4-18)30-22(33)13-5-19(14-9-27-11-28-10-14)21-20(6-13)29-12-31(21)16-7-17(32)8-16/h1-6,9-12,16-17,32H,7-8H2,(H,30,33)
InChIKeyDRLGQKRSNKZMSD-UHFFFAOYSA-N
MW485.88 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458588) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458588
Molecular FormulaC23H18ClF2N5O3
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CC(O)C1
InChIInChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-15(2-4-18)30-22(33)13-5-19(14-9-27-11-28-10-14)21-20(6-13)29-12-31(21)16-7-17(32)8-16/h1-6,9-12,16-17,32H,7-8H2,(H,30,33)
InChIKeyDRLGQKRSNKZMSD-UHFFFAOYSA-N
XLogP4.61
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Embibatinib
CID 146458745
8-[4-(Difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 156805212
8-[4-(Difluoromethoxy)phenyl]-2-ethoxy-6-(3-methylbenzimidazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156805244
(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-4-(3-hydroxypyrrolidin-1-yl)-3-(pyrimidin-5-yl)benzamide
CID 89908235
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylpyrimidin-5-yl)benzamide
CID 89908320
4-((3S,4S)-3-Amino-4-hydroxypyrrolidin-1-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-3-(pyrimidin-5-yl)benzamide
CID 118195201
N-(4-(Chlorodifluoromethoxy)phenyl)-4-((3S,4S)-3,4-dihydroxypyrrolidin-1-yl)-3-(pyrimidin-5-yl)benzamide
CID 118195281
US10889571, Example 40
CID 146458583
US10889571, Example 30
CID 146458612
US10889571, Example 18
CID 146458624
US10889571, Example 7
CID 146458647
US10889571, Example 45
CID 146458651

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458588) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CC(O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is DRLGQKRSNKZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-15(2-4-18)30-22(33)13-5-19(14-9-27-11-28-10-14)21-20(6-13)29-12-31(21)16-7-17(32)8-16/h1-6,9-12,16-17,32H,7-8H2,(H,30,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).