1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide

C25H25ClF4N4O4S — CID 129166239

IUPAC1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide
SMILESC[C@H](c1cc(Cl)cc(OC(F)(F)F)c1)N1CC[C@@H](n2ncc3cc(C(=O)NS(=O)(=O)C4CC4)c(CF)cc32)C1
InChIInChI=1S/C25H25ClF4N4O4S/c1-14(15-6-18(26)10-20(7-15)38-25(28,29)30)33-5-4-19(13-33)34-23-9-16(11-27)22(8-17(23)12-31-34)24(35)32-39(36,37)21-2-3-21/h6-10,12,14,19,21H,2-5,11,13H2,1H3,(H,32,35)/t14-,19-/m1/s1
InChIKeyBOWHIXOKBGUBPW-AUUYWEPGSA-N
MW589.01 g/mol
LogP5.29
Rot. Bonds8

About 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide

1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide (PubChem CID 129166239) has the molecular formula C25H25ClF4N4O4S and a molecular weight of 589.01 g/mol. Its IUPAC name is 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide
PubChem CID129166239
Molecular FormulaC25H25ClF4N4O4S
Molecular Weight589.01 g/mol
Exact Mass588.12
IUPAC Name1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide
SMILESC[C@H](c1cc(Cl)cc(OC(F)(F)F)c1)N1CC[C@@H](n2ncc3cc(C(=O)NS(=O)(=O)C4CC4)c(CF)cc32)C1
InChIInChI=1S/C25H25ClF4N4O4S/c1-14(15-6-18(26)10-20(7-15)38-25(28,29)30)33-5-4-19(13-33)34-23-9-16(11-27)22(8-17(23)12-31-34)24(35)32-39(36,37)21-2-3-21/h6-10,12,14,19,21H,2-5,11,13H2,1H3,(H,32,35)/t14-,19-/m1/s1
InChIKeyBOWHIXOKBGUBPW-AUUYWEPGSA-N
XLogP5.29
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide?
The IUPAC name of 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide (CID 129166239) is 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide?
The canonical SMILES for 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide is C[C@H](c1cc(Cl)cc(OC(F)(F)F)c1)N1CC[C@@H](n2ncc3cc(C(=O)NS(=O)(=O)C4CC4)c(CF)cc32)C1.
What is the InChIKey of 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide?
The InChIKey is BOWHIXOKBGUBPW-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H25ClF4N4O4S/c1-14(15-6-18(26)10-20(7-15)38-25(28,29)30)33-5-4-19(13-33)34-23-9-16(11-27)22(8-17(23)12-31-34)24(35)32-39(36,37)21-2-3-21/h6-10,12,14,19,21H,2-5,11,13H2,1H3,(H,32,35)/t14-,19-/m1/s1.
What are the key properties of 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide?
1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide has a molecular weight of 589.01 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(1R)-1-[3-chloro-5-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-(fluoromethyl)indazole-5-carboxamide is sourced from PubChem (CID 129166239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).