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

C30H30F2N8O2 — CID 170672904

IUPAC2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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(F)cc(F)c4)C3)cccc12
InChIInChI=1S/C30H30F2N8O2/c1-17-13-34-30(36-26-9-18(2)39(3)38-26)37-28(17)24-14-33-29-23(24)5-4-6-25(29)35-27(41)16-40-8-7-21(15-40)42-22-11-19(31)10-20(32)12-22/h4-6,9-14,21,33H,7-8,15-16H2,1-3H3,(H,35,41)(H,34,36,37,38)/t21-/m0/s1
InChIKeyVHOGGDOBQQIFDX-NRFANRHFSA-N
MW572.62 g/mol
LogP5.09
Rot. Bonds8

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

2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672904) has the molecular formula C30H30F2N8O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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-(3,5-difluorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672904
Molecular FormulaC30H30F2N8O2
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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(F)cc(F)c4)C3)cccc12
InChIInChI=1S/C30H30F2N8O2/c1-17-13-34-30(36-26-9-18(2)39(3)38-26)37-28(17)24-14-33-29-23(24)5-4-6-25(29)35-27(41)16-40-8-7-21(15-40)42-22-11-19(31)10-20(32)12-22/h4-6,9-14,21,33H,7-8,15-16H2,1-3H3,(H,35,41)(H,34,36,37,38)/t21-/m0/s1
InChIKeyVHOGGDOBQQIFDX-NRFANRHFSA-N
XLogP5.09
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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-(3,5-difluorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672904) is 2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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-(3,5-difluorophenoxy)pyrrolidin-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-(3,5-difluorophenoxy)pyrrolidin-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(F)cc(F)c4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is VHOGGDOBQQIFDX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30F2N8O2/c1-17-13-34-30(36-26-9-18(2)39(3)38-26)37-28(17)24-14-33-29-23(24)5-4-6-25(29)35-27(41)16-40-8-7-21(15-40)42-22-11-19(31)10-20(32)12-22/h4-6,9-14,21,33H,7-8,15-16H2,1-3H3,(H,35,41)(H,34,36,37,38)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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 572.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3,5-difluorophenoxy)pyrrolidin-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 170672904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).