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

C23H17ClF2N6O3 — CID 146458709

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)CN1
InChIInChI=1S/C23H17ClF2N6O3/c24-23(25,26)35-17-3-1-15(2-4-17)31-22(34)13-5-18(14-8-27-11-28-9-14)21-19(6-13)30-12-32(21)16-7-20(33)29-10-16/h1-6,8-9,11-12,16H,7,10H2,(H,29,33)(H,31,34)/t16-/m0/s1
InChIKeyCZOIQQDHLUKMSV-INIZCTEOSA-N
MW498.88 g/mol
LogP3.97
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458709) has the molecular formula C23H17ClF2N6O3 and a molecular weight of 498.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458709
Molecular FormulaC23H17ClF2N6O3
Molecular Weight498.88 g/mol
Exact Mass498.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)CN1
InChIInChI=1S/C23H17ClF2N6O3/c24-23(25,26)35-17-3-1-15(2-4-17)31-22(34)13-5-18(14-8-27-11-28-9-14)21-19(6-13)30-12-32(21)16-7-20(33)29-10-16/h1-6,8-9,11-12,16H,7,10H2,(H,29,33)(H,31,34)/t16-/m0/s1
InChIKeyCZOIQQDHLUKMSV-INIZCTEOSA-N
XLogP3.97
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458709) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)CN1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is CZOIQQDHLUKMSV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H17ClF2N6O3/c24-23(25,26)35-17-3-1-15(2-4-17)31-22(34)13-5-18(14-8-27-11-28-9-14)21-19(6-13)30-12-32(21)16-7-20(33)29-10-16/h1-6,8-9,11-12,16H,7,10H2,(H,29,33)(H,31,34)/t16-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 498.88 g/mol, XLogP of 3.97, 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-[(3S)-5-oxopyrrolidin-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).