(3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C28H25F3N6O4 — CID 146606860

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESN#Cc1ccc(-n2nc3c(c2C(=O)N[C@H]2CC[C@@H](O)C2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C28H25F3N6O4/c29-28(30,31)14-41-19-4-5-20-16(9-19)7-8-27(20)11-21-23(25(39)35-27)24(26(40)34-17-2-3-18(38)10-17)37(36-21)22-6-1-15(12-32)13-33-22/h1,4-6,9,13,17-18,38H,2-3,7-8,10-11,14H2,(H,34,40)(H,35,39)/t17-,18+,27-/m0/s1
InChIKeyVCBQHKIMRQJLIY-WNGDZKDKSA-N
MW566.54 g/mol
LogP2.85
Rot. Bonds5

About (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606860) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606860
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESN#Cc1ccc(-n2nc3c(c2C(=O)N[C@H]2CC[C@@H](O)C2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C28H25F3N6O4/c29-28(30,31)14-41-19-4-5-20-16(9-19)7-8-27(20)11-21-23(25(39)35-27)24(26(40)34-17-2-3-18(38)10-17)37(36-21)22-6-1-15(12-32)13-33-22/h1,4-6,9,13,17-18,38H,2-3,7-8,10-11,14H2,(H,34,40)(H,35,39)/t17-,18+,27-/m0/s1
InChIKeyVCBQHKIMRQJLIY-WNGDZKDKSA-N
XLogP2.85
TPSA142.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606860) is (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is N#Cc1ccc(-n2nc3c(c2C(=O)N[C@H]2CC[C@@H](O)C2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is VCBQHKIMRQJLIY-WNGDZKDKSA-N. The full InChI is InChI=1S/C28H25F3N6O4/c29-28(30,31)14-41-19-4-5-20-16(9-19)7-8-27(20)11-21-23(25(39)35-27)24(26(40)34-17-2-3-18(38)10-17)37(36-21)22-6-1-15(12-32)13-33-22/h1,4-6,9,13,17-18,38H,2-3,7-8,10-11,14H2,(H,34,40)(H,35,39)/t17-,18+,27-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(5-cyano-2-pyridinyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146606860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).