N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide

C24H27FN8O2 — CID 170672759

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3C[C@@H](F)[C@@H](O)C3)cccc12
InChIInChI=1S/C24H27FN8O2/c1-13-8-27-24(29-20-7-14(2)32(3)31-20)30-22(13)16-9-26-23-15(16)5-4-6-18(23)28-21(35)12-33-10-17(25)19(34)11-33/h4-9,17,19,26,34H,10-12H2,1-3H3,(H,28,35)(H,27,29,30,31)/t17-,19+/m1/s1
InChIKeyKWOHTOKKMRCZBH-MJGOQNOKSA-N
MW478.53 g/mol
LogP2.67
Rot. Bonds6

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide (PubChem CID 170672759) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide
PubChem CID170672759
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3C[C@@H](F)[C@@H](O)C3)cccc12
InChIInChI=1S/C24H27FN8O2/c1-13-8-27-24(29-20-7-14(2)32(3)31-20)30-22(13)16-9-26-23-15(16)5-4-6-18(23)28-21(35)12-33-10-17(25)19(34)11-33/h4-9,17,19,26,34H,10-12H2,1-3H3,(H,28,35)(H,27,29,30,31)/t17-,19+/m1/s1
InChIKeyKWOHTOKKMRCZBH-MJGOQNOKSA-N
XLogP2.67
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide (CID 170672759) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3C[C@@H](F)[C@@H](O)C3)cccc12.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide?
The InChIKey is KWOHTOKKMRCZBH-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-13-8-27-24(29-20-7-14(2)32(3)31-20)30-22(13)16-9-26-23-15(16)5-4-6-18(23)28-21(35)12-33-10-17(25)19(34)11-33/h4-9,17,19,26,34H,10-12H2,1-3H3,(H,28,35)(H,27,29,30,31)/t17-,19+/m1/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide has a molecular weight of 478.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3R,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).