7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H20FN7O4 — CID 59460925

IUPAC7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILES[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)N[C@@H]3c4ccc(C(C)=O)cc4C[C@@H]3O)n3ncc(F)c3n2)ccn1
InChIInChI=1S/C26H20FN7O4/c1-13(35)15-3-4-17-16(8-15)9-21(36)23(17)33-26(38)20-10-19(32-24-18(27)12-31-34(20)24)25(37)30-11-14-5-6-29-22(7-14)28-2/h3-8,10,12,21,23,36H,9,11H2,1H3,(H,30,37)(H,33,38)/t21-,23+/m0/s1
InChIKeyFEOMRCKWQIOYDN-JTHBVZDNSA-N
MW513.49 g/mol
LogP2.33
Rot. Bonds6

About 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460925) has the molecular formula C26H20FN7O4 and a molecular weight of 513.49 g/mol. Its IUPAC name is 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460925
Molecular FormulaC26H20FN7O4
Molecular Weight513.49 g/mol
Exact Mass513.16
IUPAC Name7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILES[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)N[C@@H]3c4ccc(C(C)=O)cc4C[C@@H]3O)n3ncc(F)c3n2)ccn1
InChIInChI=1S/C26H20FN7O4/c1-13(35)15-3-4-17-16(8-15)9-21(36)23(17)33-26(38)20-10-19(32-24-18(27)12-31-34(20)24)25(37)30-11-14-5-6-29-22(7-14)28-2/h3-8,10,12,21,23,36H,9,11H2,1H3,(H,30,37)(H,33,38)/t21-,23+/m0/s1
InChIKeyFEOMRCKWQIOYDN-JTHBVZDNSA-N
XLogP2.33
TPSA142.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
CID 44342108
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
N-[(1R,2R)-2-hydroxycyclopentyl]-1-methyl-4-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145984780
US11008304, Example 83
CID 147531453
US11008304, Example 84
CID 153276696
US10457669, Example 720
CID 129077867
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
CID 5481994
CID 164603354
CID 164603354
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460925) is 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is [C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)N[C@@H]3c4ccc(C(C)=O)cc4C[C@@H]3O)n3ncc(F)c3n2)ccn1.
What is the InChIKey of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is FEOMRCKWQIOYDN-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H20FN7O4/c1-13(35)15-3-4-17-16(8-15)9-21(36)23(17)33-26(38)20-10-19(32-24-18(27)12-31-34(20)24)25(37)30-11-14-5-6-29-22(7-14)28-2/h3-8,10,12,21,23,36H,9,11H2,1H3,(H,30,37)(H,33,38)/t21-,23+/m0/s1.
What are the key properties of 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 513.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1R,2S)-5-acetyl-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).