4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C20H22F2N10O4S2 — CID 135310917

IUPAC4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCC(F)(F)c1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1
InChIInChI=1S/C20H22F2N10O4S2/c21-20(22,9-23)19-26-13-3-1-2-12(16(13)27-19)11-4-5-14(38(35,36)30-10-6-7-25-8-10)17(37(24,33)34)15(11)18-28-31-32-29-18/h1-5,10,25,30H,6-9,23H2,(H,26,27)(H2,24,33,34)(H,28,29,31,32)/t10-/m0/s1
InChIKeyJNEHDYVJEYMSIB-JTQLQIEISA-N
MW568.59 g/mol
LogP-0.25
Rot. Bonds8

About 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310917) has the molecular formula C20H22F2N10O4S2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135310917
Molecular FormulaC20H22F2N10O4S2
Molecular Weight568.59 g/mol
Exact Mass568.12
IUPAC Name4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCC(F)(F)c1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1
InChIInChI=1S/C20H22F2N10O4S2/c21-20(22,9-23)19-26-13-3-1-2-12(16(13)27-19)11-4-5-14(38(35,36)30-10-6-7-25-8-10)17(37(24,33)34)15(11)18-28-31-32-29-18/h1-5,10,25,30H,6-9,23H2,(H,26,27)(H2,24,33,34)(H,28,29,31,32)/t10-/m0/s1
InChIKeyJNEHDYVJEYMSIB-JTQLQIEISA-N
XLogP-0.25
TPSA227.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310917) is 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCC(F)(F)c1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1.
What is the InChIKey of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is JNEHDYVJEYMSIB-JTQLQIEISA-N. The full InChI is InChI=1S/C20H22F2N10O4S2/c21-20(22,9-23)19-26-13-3-1-2-12(16(13)27-19)11-4-5-14(38(35,36)30-10-6-7-25-8-10)17(37(24,33)34)15(11)18-28-31-32-29-18/h1-5,10,25,30H,6-9,23H2,(H,26,27)(H2,24,33,34)(H,28,29,31,32)/t10-/m0/s1.
What are the key properties of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 568.59 g/mol, XLogP of -0.25, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).