2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

C25H21F6N5O6S — CID 146608240

IUPAC2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)(F)F)cn1)C[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H21F6N5O6S/c1-43(39,40)11-19(37)33-21-20-16(35-36(21)18-5-2-13(10-32-18)25(29,30)31)9-23(34-22(20)38)6-7-41-17-8-14(3-4-15(17)23)42-12-24(26,27)28/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,33,37)(H,34,38)/t23-/m0/s1
InChIKeyCNMHROURGCSFJQ-QHCPKHFHSA-N
MW633.53 g/mol
LogP3.17
Rot. Bonds6

About 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 146608240) has the molecular formula C25H21F6N5O6S and a molecular weight of 633.53 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID146608240
Molecular FormulaC25H21F6N5O6S
Molecular Weight633.53 g/mol
Exact Mass633.11
IUPAC Name2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)(F)F)cn1)C[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H21F6N5O6S/c1-43(39,40)11-19(37)33-21-20-16(35-36(21)18-5-2-13(10-32-18)25(29,30)31)9-23(34-22(20)38)6-7-41-17-8-14(3-4-15(17)23)42-12-24(26,27)28/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,33,37)(H,34,38)/t23-/m0/s1
InChIKeyCNMHROURGCSFJQ-QHCPKHFHSA-N
XLogP3.17
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 146608240) is 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)(F)F)cn1)C[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is CNMHROURGCSFJQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21F6N5O6S/c1-43(39,40)11-19(37)33-21-20-16(35-36(21)18-5-2-13(10-32-18)25(29,30)31)9-23(34-22(20)38)6-7-41-17-8-14(3-4-15(17)23)42-12-24(26,27)28/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,33,37)(H,34,38)/t23-/m0/s1.
What are the key properties of 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide has a molecular weight of 633.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(4R)-4'-oxo-7-(2,2,2-trifluoroethoxy)-2'-[5-(trifluoromethyl)-2-pyridinyl]spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is sourced from PubChem (CID 146608240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).