7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C27H26FN7O2 — CID 146559383

IUPAC7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN1C[C@H](F)[C@@H](n2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)O)c4n3)c3cccnc32)C1
InChIInChI=1S/C27H26FN7O2/c1-32-15-21(28)23(16-32)34-14-20(18-9-6-10-29-25(18)34)22-11-24(33(2)13-17-7-4-3-5-8-17)35-26(31-22)19(12-30-35)27(36)37/h3-12,14,21,23H,13,15-16H2,1-2H3,(H,36,37)/t21-,23-/m0/s1
InChIKeyWHRCJSDZJPLTCE-GMAHTHKFSA-N
MW499.55 g/mol
LogP3.91
Rot. Bonds6

About 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146559383) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID146559383
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN1C[C@H](F)[C@@H](n2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)O)c4n3)c3cccnc32)C1
InChIInChI=1S/C27H26FN7O2/c1-32-15-21(28)23(16-32)34-14-20(18-9-6-10-29-25(18)34)22-11-24(33(2)13-17-7-4-3-5-8-17)35-26(31-22)19(12-30-35)27(36)37/h3-12,14,21,23H,13,15-16H2,1-2H3,(H,36,37)/t21-,23-/m0/s1
InChIKeyWHRCJSDZJPLTCE-GMAHTHKFSA-N
XLogP3.91
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146559383) is 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN1C[C@H](F)[C@@H](n2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)O)c4n3)c3cccnc32)C1.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is WHRCJSDZJPLTCE-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-32-15-21(28)23(16-32)34-14-20(18-9-6-10-29-25(18)34)22-11-24(33(2)13-17-7-4-3-5-8-17)35-26(31-22)19(12-30-35)27(36)37/h3-12,14,21,23H,13,15-16H2,1-2H3,(H,36,37)/t21-,23-/m0/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146559383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).