(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one

C23H26F3N5O — CID 71104588

IUPAC(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
SMILESCC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(N1CCc3[nH]ncc3C1)C2
InChIInChI=1S/C23H26F3N5O/c1-13-20-7-19-14(6-16(10-27-19)23(24,25)26)12-31(20)21(32)22(13)4-2-17(8-22)30-5-3-18-15(11-30)9-28-29-18/h6,9-10,13,17,20H,2-5,7-8,11-12H2,1H3,(H,28,29)/t13?,17?,20?,22-/m0/s1
InChIKeyLIIAGIAMNPILMU-LQUYTASHSA-N
MW445.49 g/mol
LogP3.32
Rot. Bonds1

About (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one

(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one (PubChem CID 71104588) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one.

Molecular Properties

Compound Name(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
PubChem CID71104588
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
SMILESCC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(N1CCc3[nH]ncc3C1)C2
InChIInChI=1S/C23H26F3N5O/c1-13-20-7-19-14(6-16(10-27-19)23(24,25)26)12-31(20)21(32)22(13)4-2-17(8-22)30-5-3-18-15(11-30)9-28-29-18/h6,9-10,13,17,20H,2-5,7-8,11-12H2,1H3,(H,28,29)/t13?,17?,20?,22-/m0/s1
InChIKeyLIIAGIAMNPILMU-LQUYTASHSA-N
XLogP3.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one with MolForge

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Related Compounds

tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate
CID 70864503
(3'R,8S)-3'-[(4-hydroxy-4-methylpentan-2-yl)amino]-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71197228
(3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71104635
(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71088526
N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
CID 89043689
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 71222188
(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
CID 70960541
(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
CID 70903515
(2S)-1-methyl-3'-[[(3S,4S)-3-methyloxan-4-yl]amino]-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 162580384
[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 59703249
(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
CID 71088303
1-[(3S)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-one
CID 130413543

Frequently Asked Questions

What is the IUPAC name of (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?
The IUPAC name of (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one (CID 71104588) is (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one.
What is the SMILES notation for (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?
The canonical SMILES for (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one is CC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(N1CCc3[nH]ncc3C1)C2.
What is the InChIKey of (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?
The InChIKey is LIIAGIAMNPILMU-LQUYTASHSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-13-20-7-19-14(6-16(10-27-19)23(24,25)26)12-31(20)21(32)22(13)4-2-17(8-22)30-5-3-18-15(11-30)9-28-29-18/h6,9-10,13,17,20H,2-5,7-8,11-12H2,1H3,(H,28,29)/t13?,17?,20?,22-/m0/s1.
What are the key properties of (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?
(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one has a molecular weight of 445.49 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one is sourced from PubChem (CID 71104588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).