N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C25H25F3N6O6S — CID 155613798

IUPACN-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(CN)cn1)C[C@@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H25F3N6O6S/c1-41(37,38)12-20(35)31-22-21-17(33-34(22)19-5-2-14(10-29)11-30-19)9-24(32-23(21)36)6-7-39-18-8-15(3-4-16(18)24)40-13-25(26,27)28/h2-5,8,11H,6-7,9-10,12-13,29H2,1H3,(H,31,35)(H,32,36)/t24-/m1/s1
InChIKeyWGTJDCZJMJSDNM-XMMPIXPASA-N
MW594.57 g/mol
LogP1.61
Rot. Bonds7

About N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155613798) has the molecular formula C25H25F3N6O6S and a molecular weight of 594.57 g/mol. Its IUPAC name is N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155613798
Molecular FormulaC25H25F3N6O6S
Molecular Weight594.57 g/mol
Exact Mass594.15
IUPAC NameN-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(CN)cn1)C[C@@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H25F3N6O6S/c1-41(37,38)12-20(35)31-22-21-17(33-34(22)19-5-2-14(10-29)11-30-19)9-24(32-23(21)36)6-7-39-18-8-15(3-4-16(18)24)40-13-25(26,27)28/h2-5,8,11H,6-7,9-10,12-13,29H2,1H3,(H,31,35)(H,32,36)/t24-/m1/s1
InChIKeyWGTJDCZJMJSDNM-XMMPIXPASA-N
XLogP1.61
TPSA167.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155613798) is N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(CN)cn1)C[C@@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is WGTJDCZJMJSDNM-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25F3N6O6S/c1-41(37,38)12-20(35)31-22-21-17(33-34(22)19-5-2-14(10-29)11-30-19)9-24(32-23(21)36)6-7-39-18-8-15(3-4-16(18)24)40-13-25(26,27)28/h2-5,8,11H,6-7,9-10,12-13,29H2,1H3,(H,31,35)(H,32,36)/t24-/m1/s1.
What are the key properties of N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 594.57 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2'-[5-(aminomethyl)-2-pyridinyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155613798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).