(4R)-N-[(1-hydroxycyclopropyl)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

C27H26F3N5O5 — CID 146606976

IUPAC(4R)-N-[(1-hydroxycyclopropyl)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(O)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C27H26F3N5O5/c1-15-2-5-20(31-12-15)35-22(24(37)32-13-25(38)6-7-25)21-18(34-35)11-26(33-23(21)36)8-9-39-19-10-16(3-4-17(19)26)40-14-27(28,29)30/h2-5,10,12,38H,6-9,11,13-14H2,1H3,(H,32,37)(H,33,36)/t26-/m0/s1
InChIKeyVMANNSLIIACXIA-SANMLTNESA-N
MW557.53 g/mol
LogP2.74
Rot. Bonds6

About (4R)-N-[(1-hydroxycyclopropyl)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-hydroxycyclopropyl)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 146606976) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is (4R)-N-[(1-hydroxycyclopropyl)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-hydroxycyclopropyl)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 CID146606976
Molecular FormulaC27H26F3N5O5
Molecular Weight557.53 g/mol
Exact Mass557.19
IUPAC Name(4R)-N-[(1-hydroxycyclopropyl)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(O)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C27H26F3N5O5/c1-15-2-5-20(31-12-15)35-22(24(37)32-13-25(38)6-7-25)21-18(34-35)11-26(33-23(21)36)8-9-39-19-10-16(3-4-17(19)26)40-14-27(28,29)30/h2-5,10,12,38H,6-9,11,13-14H2,1H3,(H,32,37)(H,33,36)/t26-/m0/s1
InChIKeyVMANNSLIIACXIA-SANMLTNESA-N
XLogP2.74
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[(1-hydroxycyclopropyl)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-hydroxycyclopropyl)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-hydroxycyclopropyl)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 146606976) is (4R)-N-[(1-hydroxycyclopropyl)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-hydroxycyclopropyl)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-hydroxycyclopropyl)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(O)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (4R)-N-[(1-hydroxycyclopropyl)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 VMANNSLIIACXIA-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-15-2-5-20(31-12-15)35-22(24(37)32-13-25(38)6-7-25)21-18(34-35)11-26(33-23(21)36)8-9-39-19-10-16(3-4-17(19)26)40-14-27(28,29)30/h2-5,10,12,38H,6-9,11,13-14H2,1H3,(H,32,37)(H,33,36)/t26-/m0/s1.
What are the key properties of (4R)-N-[(1-hydroxycyclopropyl)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-hydroxycyclopropyl)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 557.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1-hydroxycyclopropyl)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 146606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).