2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C29H30F3N11O2 — CID 170672906

IUPAC2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(C(F)(F)F)nc(N)n4)C3)cccc12
InChIInChI=1S/C29H30F3N11O2/c1-15-11-35-28(38-22-9-16(2)42(3)41-22)40-25(15)19-12-34-26-18(19)5-4-6-20(26)36-23(44)14-43-8-7-17(13-43)45-24-10-21(29(30,31)32)37-27(33)39-24/h4-6,9-12,17,34H,7-8,13-14H2,1-3H3,(H,36,44)(H2,33,37,39)(H,35,38,40,41)/t17-/m0/s1
InChIKeyKKADBTBFSGFTEM-KRWDZBQOSA-N
MW621.63 g/mol
LogP4.20
Rot. Bonds8

About 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672906) has the molecular formula C29H30F3N11O2 and a molecular weight of 621.63 g/mol. Its IUPAC name is 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672906
Molecular FormulaC29H30F3N11O2
Molecular Weight621.63 g/mol
Exact Mass621.25
IUPAC Name2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(C(F)(F)F)nc(N)n4)C3)cccc12
InChIInChI=1S/C29H30F3N11O2/c1-15-11-35-28(38-22-9-16(2)42(3)41-22)40-25(15)19-12-34-26-18(19)5-4-6-20(26)36-23(44)14-43-8-7-17(13-43)45-24-10-21(29(30,31)32)37-27(33)39-24/h4-6,9-12,17,34H,7-8,13-14H2,1-3H3,(H,36,44)(H2,33,37,39)(H,35,38,40,41)/t17-/m0/s1
InChIKeyKKADBTBFSGFTEM-KRWDZBQOSA-N
XLogP4.20
TPSA164.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672906) is 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(C(F)(F)F)nc(N)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is KKADBTBFSGFTEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30F3N11O2/c1-15-11-35-28(38-22-9-16(2)42(3)41-22)40-25(15)19-12-34-26-18(19)5-4-6-20(26)36-23(44)14-43-8-7-17(13-43)45-24-10-21(29(30,31)32)37-27(33)39-24/h4-6,9-12,17,34H,7-8,13-14H2,1-3H3,(H,36,44)(H2,33,37,39)(H,35,38,40,41)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 621.63 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).