(4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C28H28F3N5O5 — CID 146607171

IUPAC(4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NCC2(CO)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C28H28F3N5O5/c1-16-2-5-21(32-12-16)36-23(25(39)33-13-26(14-37)6-7-26)22-19(35-36)11-27(34-24(22)38)8-9-40-20-10-17(3-4-18(20)27)41-15-28(29,30)31/h2-5,10,12,37H,6-9,11,13-15H2,1H3,(H,33,39)(H,34,38)/t27-/m0/s1
InChIKeyAWZTWPJJZNYPIQ-MHZLTWQESA-N
MW571.56 g/mol
LogP2.98
Rot. Bonds7

About (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146607171) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146607171
Molecular FormulaC28H28F3N5O5
Molecular Weight571.56 g/mol
Exact Mass571.20
IUPAC Name(4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NCC2(CO)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C28H28F3N5O5/c1-16-2-5-21(32-12-16)36-23(25(39)33-13-26(14-37)6-7-26)22-19(35-36)11-27(34-24(22)38)8-9-40-20-10-17(3-4-18(20)27)41-15-28(29,30)31/h2-5,10,12,37H,6-9,11,13-15H2,1H3,(H,33,39)(H,34,38)/t27-/m0/s1
InChIKeyAWZTWPJJZNYPIQ-MHZLTWQESA-N
XLogP2.98
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146607171) is (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is Cc1ccc(-n2nc3c(c2C(=O)NCC2(CO)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is AWZTWPJJZNYPIQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-16-2-5-21(32-12-16)36-23(25(39)33-13-26(14-37)6-7-26)22-19(35-36)11-27(34-24(22)38)8-9-40-20-10-17(3-4-18(20)27)41-15-28(29,30)31/h2-5,10,12,37H,6-9,11,13-15H2,1H3,(H,33,39)(H,34,38)/t27-/m0/s1.
What are the key properties of (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146607171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).