5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid

C30H40F2N4O5S — CID 143389644

IUPAC5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.CC[C@@H](C)NCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1
InChIInChI=1S/C27H36N4O3S.C3H4F2O2/c1-4-18(3)29-16-19-7-6-8-21(13-19)22-14-23-25(17-30-26(23)24(15-22)27(28)32)20-9-11-31(12-10-20)35(33,34)5-2;1-3(4,5)2(6)7/h6-8,13-15,17-18,20,29-30H,4-5,9-12,16H2,1-3H3,(H2,28,32);1H3,(H,6,7)/t18-;/m1./s1
InChIKeyZKAWSZLBYPWQRM-GMUIIQOCSA-N
MW606.74 g/mol
LogP5.08
Rot. Bonds10

About 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid

5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid (PubChem CID 143389644) has the molecular formula C30H40F2N4O5S and a molecular weight of 606.74 g/mol. Its IUPAC name is 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid.

Molecular Properties

Compound Name5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
PubChem CID143389644
Molecular FormulaC30H40F2N4O5S
Molecular Weight606.74 g/mol
Exact Mass606.27
IUPAC Name5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.CC[C@@H](C)NCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1
InChIInChI=1S/C27H36N4O3S.C3H4F2O2/c1-4-18(3)29-16-19-7-6-8-21(13-19)22-14-23-25(17-30-26(23)24(15-22)27(28)32)20-9-11-31(12-10-20)35(33,34)5-2;1-3(4,5)2(6)7/h6-8,13-15,17-18,20,29-30H,4-5,9-12,16H2,1-3H3,(H2,28,32);1H3,(H,6,7)/t18-;/m1./s1
InChIKeyZKAWSZLBYPWQRM-GMUIIQOCSA-N
XLogP5.08
TPSA145.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 74830292
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66722744
5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42630247
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723290
5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42628905
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide
CID 66722824
[(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate
CID 66723291
5-[3-(3-cyclopentyl-3-oxopropyl)phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 58081088
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723190
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
CID 59003351
5-(3-ethylphenyl)-3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 59003287
3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723430

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid?
The IUPAC name of 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid (CID 143389644) is 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid.
What is the SMILES notation for 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid?
The canonical SMILES for 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.CC[C@@H](C)NCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1.
What is the InChIKey of 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid?
The InChIKey is ZKAWSZLBYPWQRM-GMUIIQOCSA-N. The full InChI is InChI=1S/C27H36N4O3S.C3H4F2O2/c1-4-18(3)29-16-19-7-6-8-21(13-19)22-14-23-25(17-30-26(23)24(15-22)27(28)32)20-9-11-31(12-10-20)35(33,34)5-2;1-3(4,5)2(6)7/h6-8,13-15,17-18,20,29-30H,4-5,9-12,16H2,1-3H3,(H2,28,32);1H3,(H,6,7)/t18-;/m1./s1.
What are the key properties of 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid?
5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid has a molecular weight of 606.74 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid is sourced from PubChem (CID 143389644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).