N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide

C30H31Cl2FN4O4S — CID 138471112

IUPACN-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)NS(=O)(=O)C2CC2)c(F)c1
InChIInChI=1S/C30H31Cl2FN4O4S/c1-15-23-11-20(37(15)19-4-7-22(26(33)12-19)30(38)36-42(39,40)21-5-6-21)13-28(23)41-14-18-10-27(35-34-18)29-24(31)8-17(9-25(29)32)16-2-3-16/h4,7-10,12,15-16,20-21,23,28H,2-3,5-6,11,13-14H2,1H3,(H,34,35)(H,36,38)/t15-,20+,23+,28-/m1/s1
InChIKeyUQUAKEIABWAORE-HMPQDESUSA-N
MW633.57 g/mol
LogP6.19
Rot. Bonds9

About N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide

N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide (PubChem CID 138471112) has the molecular formula C30H31Cl2FN4O4S and a molecular weight of 633.57 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide
PubChem CID138471112
Molecular FormulaC30H31Cl2FN4O4S
Molecular Weight633.57 g/mol
Exact Mass632.14
IUPAC NameN-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)NS(=O)(=O)C2CC2)c(F)c1
InChIInChI=1S/C30H31Cl2FN4O4S/c1-15-23-11-20(37(15)19-4-7-22(26(33)12-19)30(38)36-42(39,40)21-5-6-21)13-28(23)41-14-18-10-27(35-34-18)29-24(31)8-17(9-25(29)32)16-2-3-16/h4,7-10,12,15-16,20-21,23,28H,2-3,5-6,11,13-14H2,1H3,(H,34,35)(H,36,38)/t15-,20+,23+,28-/m1/s1
InChIKeyUQUAKEIABWAORE-HMPQDESUSA-N
XLogP6.19
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide (CID 138471112) is N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide is C[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)NS(=O)(=O)C2CC2)c(F)c1.
What is the InChIKey of N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide?
The InChIKey is UQUAKEIABWAORE-HMPQDESUSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O4S/c1-15-23-11-20(37(15)19-4-7-22(26(33)12-19)30(38)36-42(39,40)21-5-6-21)13-28(23)41-14-18-10-27(35-34-18)29-24(31)8-17(9-25(29)32)16-2-3-16/h4,7-10,12,15-16,20-21,23,28H,2-3,5-6,11,13-14H2,1H3,(H,34,35)(H,36,38)/t15-,20+,23+,28-/m1/s1.
What are the key properties of N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide?
N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide has a molecular weight of 633.57 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 138471112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).