1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C26H27FN8O3 — CID 139314015

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESCc1cccc(NC(O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C26H27FN8O3/c1-14-4-3-5-22(31-14)32-26(38)21-9-18(27)12-34(21)23(36)13-35-20-7-6-16(17-10-29-15(2)30-11-17)8-19(20)24(33-35)25(28)37/h3-8,10-11,18,21,26,38H,9,12-13H2,1-2H3,(H2,28,37)(H,31,32)/t18-,21+,26?/m1/s1
InChIKeyAISWISPMVFFYMS-YIRICJMVSA-N
MW518.55 g/mol
LogP1.97
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 139314015) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
PubChem CID139314015
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESCc1cccc(NC(O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C26H27FN8O3/c1-14-4-3-5-22(31-14)32-26(38)21-9-18(27)12-34(21)23(36)13-35-20-7-6-16(17-10-29-15(2)30-11-17)8-19(20)24(33-35)25(28)37/h3-8,10-11,18,21,26,38H,9,12-13H2,1-2H3,(H2,28,37)(H,31,32)/t18-,21+,26?/m1/s1
InChIKeyAISWISPMVFFYMS-YIRICJMVSA-N
XLogP1.97
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 162668309
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
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4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-1H-pyrrolo-[2,3-b]pyridine-2-carboxamide
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US10513523, Example 168
CID 122656228
1-Methyl-4-((6-(1-methyl-1H-pyrazol-4-YL)pyridin-3-YL)methyl)-N-(tetrahydro-2H-pyran-4-YL)-1H-pyrrolo[2,3-B]pyridine-6-carboxamide
CID 137701968

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 139314015) is 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is Cc1cccc(NC(O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The InChIKey is AISWISPMVFFYMS-YIRICJMVSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-14-4-3-5-22(31-14)32-26(38)21-9-18(27)12-34(21)23(36)13-35-20-7-6-16(17-10-29-15(2)30-11-17)8-19(20)24(33-35)25(28)37/h3-8,10-11,18,21,26,38H,9,12-13H2,1-2H3,(H2,28,37)(H,31,32)/t18-,21+,26?/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[hydroxy-[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 139314015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).