N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C46H32Cl2F6N10O5 — CID 155467695

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2-c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C2CC(F)(F)C2)c2c(c1)ncn2C1CC(O)C1
InChIInChI=1S/C46H32Cl2F6N10O5/c47-45(51,52)68-31-5-1-26(2-6-31)60-42(66)23-9-33(25-17-55-20-56-18-25)40-37(12-23)62-41(64(40)29-15-44(49,50)16-29)38-35(19-57-21-58-38)34-10-24(11-36-39(34)63(22-59-36)28-13-30(65)14-28)43(67)61-27-3-7-32(8-4-27)69-46(48,53)54/h1-12,17-22,28-30,65H,13-16H2,(H,60,66)(H,61,67)
InChIKeyPJJZRJRGIPPHCR-UHFFFAOYSA-N
MW989.72 g/mol
LogP10.47
Rot. Bonds13

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 155467695) has the molecular formula C46H32Cl2F6N10O5 and a molecular weight of 989.72 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID155467695
Molecular FormulaC46H32Cl2F6N10O5
Molecular Weight989.72 g/mol
Exact Mass988.18
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2-c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C2CC(F)(F)C2)c2c(c1)ncn2C1CC(O)C1
InChIInChI=1S/C46H32Cl2F6N10O5/c47-45(51,52)68-31-5-1-26(2-6-31)60-42(66)23-9-33(25-17-55-20-56-18-25)40-37(12-23)62-41(64(40)29-15-44(49,50)16-29)38-35(19-57-21-58-38)34-10-24(11-36-39(34)63(22-59-36)28-13-30(65)14-28)43(67)61-27-3-7-32(8-4-27)69-46(48,53)54/h1-12,17-22,28-30,65H,13-16H2,(H,60,66)(H,61,67)
InChIKeyPJJZRJRGIPPHCR-UHFFFAOYSA-N
XLogP10.47
TPSA184.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.72
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 155467695) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2-c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n2C2CC(F)(F)C2)c2c(c1)ncn2C1CC(O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is PJJZRJRGIPPHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32Cl2F6N10O5/c47-45(51,52)68-31-5-1-26(2-6-31)60-42(66)23-9-33(25-17-55-20-56-18-25)40-37(12-23)62-41(64(40)29-15-44(49,50)16-29)38-35(19-57-21-58-38)34-10-24(11-36-39(34)63(22-59-36)28-13-30(65)14-28)43(67)61-27-3-7-32(8-4-27)69-46(48,53)54/h1-12,17-22,28-30,65H,13-16H2,(H,60,66)(H,61,67).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 989.72 g/mol, XLogP of 10.47, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-[6-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(3-hydroxycyclobutyl)benzimidazol-4-yl]pyrimidin-4-yl]-1-(3,3-difluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155467695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).