N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde

C31H39F2N5O4 — CID 176975444

IUPACN-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde
SMILESCCC(CC[C@]1(C)C(=O)N(CC=O)c2ccccc21)Oc1cnc2[nH]ccc2c1.CNCC1(NC(C)=O)CC(F)(F)C1
InChIInChI=1S/C23H25N3O3.C8H14F2N2O/c1-3-17(29-18-14-16-9-11-24-21(16)25-15-18)8-10-23(2)19-6-4-5-7-20(19)26(12-13-27)22(23)28;1-6(13)12-7(5-11-2)3-8(9,10)4-7/h4-7,9,11,13-15,17H,3,8,10,12H2,1-2H3,(H,24,25);11H,3-5H2,1-2H3,(H,12,13)/t17?,23-;/m0./s1
InChIKeyOZAKQNOUEZSQLP-MQFCVHADSA-N
MW583.68 g/mol
LogP4.51
Rot. Bonds11

About N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde

N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde (PubChem CID 176975444) has the molecular formula C31H39F2N5O4 and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde
PubChem CID176975444
Molecular FormulaC31H39F2N5O4
Molecular Weight583.68 g/mol
Exact Mass583.30
IUPAC NameN-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde
SMILESCCC(CC[C@]1(C)C(=O)N(CC=O)c2ccccc21)Oc1cnc2[nH]ccc2c1.CNCC1(NC(C)=O)CC(F)(F)C1
InChIInChI=1S/C23H25N3O3.C8H14F2N2O/c1-3-17(29-18-14-16-9-11-24-21(16)25-15-18)8-10-23(2)19-6-4-5-7-20(19)26(12-13-27)22(23)28;1-6(13)12-7(5-11-2)3-8(9,10)4-7/h4-7,9,11,13-15,17H,3,8,10,12H2,1-2H3,(H,24,25);11H,3-5H2,1-2H3,(H,12,13)/t17?,23-;/m0./s1
InChIKeyOZAKQNOUEZSQLP-MQFCVHADSA-N
XLogP4.51
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde?
The IUPAC name of N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde (CID 176975444) is N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde.
What is the SMILES notation for N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde?
The canonical SMILES for N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde is CCC(CC[C@]1(C)C(=O)N(CC=O)c2ccccc21)Oc1cnc2[nH]ccc2c1.CNCC1(NC(C)=O)CC(F)(F)C1.
What is the InChIKey of N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde?
The InChIKey is OZAKQNOUEZSQLP-MQFCVHADSA-N. The full InChI is InChI=1S/C23H25N3O3.C8H14F2N2O/c1-3-17(29-18-14-16-9-11-24-21(16)25-15-18)8-10-23(2)19-6-4-5-7-20(19)26(12-13-27)22(23)28;1-6(13)12-7(5-11-2)3-8(9,10)4-7/h4-7,9,11,13-15,17H,3,8,10,12H2,1-2H3,(H,24,25);11H,3-5H2,1-2H3,(H,12,13)/t17?,23-;/m0./s1.
What are the key properties of N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde?
N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde has a molecular weight of 583.68 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]acetamide;2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pentyl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 176975444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).