2-[(3S)-3-[2-(cyclopropylamino)-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

C32H34F3N11O2 — CID 170672860

IUPAC2-[(3S)-3-[2-(cyclopropylamino)-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(NC5CC5)n4)C3)cccc12
InChIInChI=1S/C32H34F3N11O2/c1-17-13-37-30(41-25-11-18(2)45(3)44-25)43-28(17)22-14-36-29-21(22)5-4-6-23(29)39-26(47)16-46-10-9-20(15-46)48-27-12-24(32(33,34)35)40-31(42-27)38-19-7-8-19/h4-6,11-14,19-20,36H,7-10,15-16H2,1-3H3,(H,39,47)(H,38,40,42)(H,37,41,43,44)/t20-/m0/s1
InChIKeyUKIOFMLYBKEZIO-FQEVSTJZSA-N
MW661.69 g/mol
LogP5.19
Rot. Bonds10

About 2-[(3S)-3-[2-(cyclopropylamino)-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-(cyclopropylamino)-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 170672860) has the molecular formula C32H34F3N11O2 and a molecular weight of 661.69 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(cyclopropylamino)-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-(cyclopropylamino)-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 CID170672860
Molecular FormulaC32H34F3N11O2
Molecular Weight661.69 g/mol
Exact Mass661.28
IUPAC Name2-[(3S)-3-[2-(cyclopropylamino)-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(NC5CC5)n4)C3)cccc12
InChIInChI=1S/C32H34F3N11O2/c1-17-13-37-30(41-25-11-18(2)45(3)44-25)43-28(17)22-14-36-29-21(22)5-4-6-23(29)39-26(47)16-46-10-9-20(15-46)48-27-12-24(32(33,34)35)40-31(42-27)38-19-7-8-19/h4-6,11-14,19-20,36H,7-10,15-16H2,1-3H3,(H,39,47)(H,38,40,42)(H,37,41,43,44)/t20-/m0/s1
InChIKeyUKIOFMLYBKEZIO-FQEVSTJZSA-N
XLogP5.19
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.69
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[2-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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 170672860) is 2-[(3S)-3-[2-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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(NC5CC5)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-(cyclopropylamino)-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 UKIOFMLYBKEZIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34F3N11O2/c1-17-13-37-30(41-25-11-18(2)45(3)44-25)43-28(17)22-14-36-29-21(22)5-4-6-23(29)39-26(47)16-46-10-9-20(15-46)48-27-12-24(32(33,34)35)40-31(42-27)38-19-7-8-19/h4-6,11-14,19-20,36H,7-10,15-16H2,1-3H3,(H,39,47)(H,38,40,42)(H,37,41,43,44)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(cyclopropylamino)-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-(cyclopropylamino)-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 661.69 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(cyclopropylamino)-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 170672860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).