N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide

C28H28F2N6O5S — CID 174192419

IUPACN-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(OC(F)F)c1[C@H]1CCc2nc3ccc(-c4cnc(N5C6COCC5COC6)nc4)cc3n21
InChIInChI=1S/C28H28F2N6O5S/c1-42(37,38)34-21-3-2-4-24(41-27(29)30)26(21)22-7-8-25-33-20-6-5-16(9-23(20)36(22)25)17-10-31-28(32-11-17)35-18-12-39-14-19(35)15-40-13-18/h2-6,9-11,18-19,22,27,34H,7-8,12-15H2,1H3/t18?,19?,22-/m1/s1
InChIKeyOPYVSROOXWTHFB-OBFZPWGMSA-N
MW598.63 g/mol
LogP3.61
Rot. Bonds7

About N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide

N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide (PubChem CID 174192419) has the molecular formula C28H28F2N6O5S and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide
PubChem CID174192419
Molecular FormulaC28H28F2N6O5S
Molecular Weight598.63 g/mol
Exact Mass598.18
IUPAC NameN-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(OC(F)F)c1[C@H]1CCc2nc3ccc(-c4cnc(N5C6COCC5COC6)nc4)cc3n21
InChIInChI=1S/C28H28F2N6O5S/c1-42(37,38)34-21-3-2-4-24(41-27(29)30)26(21)22-7-8-25-33-20-6-5-16(9-23(20)36(22)25)17-10-31-28(32-11-17)35-18-12-39-14-19(35)15-40-13-18/h2-6,9-11,18-19,22,27,34H,7-8,12-15H2,1H3/t18?,19?,22-/m1/s1
InChIKeyOPYVSROOXWTHFB-OBFZPWGMSA-N
XLogP3.61
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide (CID 174192419) is N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(OC(F)F)c1[C@H]1CCc2nc3ccc(-c4cnc(N5C6COCC5COC6)nc4)cc3n21.
What is the InChIKey of N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is OPYVSROOXWTHFB-OBFZPWGMSA-N. The full InChI is InChI=1S/C28H28F2N6O5S/c1-42(37,38)34-21-3-2-4-24(41-27(29)30)26(21)22-7-8-25-33-20-6-5-16(9-23(20)36(22)25)17-10-31-28(32-11-17)35-18-12-39-14-19(35)15-40-13-18/h2-6,9-11,18-19,22,27,34H,7-8,12-15H2,1H3/t18?,19?,22-/m1/s1.
What are the key properties of N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide?
N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 598.63 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-2-[(1R)-7-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 174192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).