N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide

C29H33FN6O — CID 130337854

IUPACN-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide
SMILESCN1CCC(NCc2ccc3c(c2)cc(C#CC(=O)Nc2ccc(C(C)(C)C#N)nc2)n3CCF)CC1
InChIInChI=1S/C29H33FN6O/c1-29(2,20-31)27-8-5-24(19-33-27)34-28(37)9-6-25-17-22-16-21(4-7-26(22)36(25)15-12-30)18-32-23-10-13-35(3)14-11-23/h4-5,7-8,16-17,19,23,32H,10-15,18H2,1-3H3,(H,34,37)
InChIKeyMZRLGKXBFMJTSZ-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.98
Rot. Bonds7

About N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide

N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide (PubChem CID 130337854) has the molecular formula C29H33FN6O and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide
PubChem CID130337854
Molecular FormulaC29H33FN6O
Molecular Weight500.62 g/mol
Exact Mass500.27
IUPAC NameN-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide
SMILESCN1CCC(NCc2ccc3c(c2)cc(C#CC(=O)Nc2ccc(C(C)(C)C#N)nc2)n3CCF)CC1
InChIInChI=1S/C29H33FN6O/c1-29(2,20-31)27-8-5-24(19-33-27)34-28(37)9-6-25-17-22-16-21(4-7-26(22)36(25)15-12-30)18-32-23-10-13-35(3)14-11-23/h4-5,7-8,16-17,19,23,32H,10-15,18H2,1-3H3,(H,34,37)
InChIKeyMZRLGKXBFMJTSZ-UHFFFAOYSA-N
XLogP3.98
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-cyano-1H-indol-1-yl)-N-(3-pyridinylmethyl)acetamide
CID 894234
1-(2-{4-[3-(4-Fluoro-phenyl)-5-methyl-indol-1-yl]-piperidin-1-yl}-ethyl)-1,3-dimethyl-urea
CID 10047887
3-(2-{4-[3-(4-Fluoro-phenyl)-5-methyl-indol-1-yl]-piperidin-1-yl}-ethyl)-1,1-dimethyl-urea
CID 10093723
Nvp-bbd130
CID 11751126
3-(5-(4-(4-(4-methyl-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)pentyl)-1H-indole-5-carbonitrile
CID 118190933
2-(ethylamino)-N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]acetamide
CID 134578342
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-2-((dimethylamino)acetyl)-1-(3-pyridinyl)-
CID 365592
9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-2-(3-(dimethylamino)-1-oxopropyl)-1-(3-pyridinyl)-
CID 365603
2-Methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337857
4-[[3-Methyl-1-(2-phenylethynyl)pyrrolo[1,2-a]pyrazin-7-yl]methyl]piperazin-2-one
CID 44453387
N-tert-butyl-2-(1-(2-(tert-butylamino)-2-oxo-1-(pyridin-2-yl)ethyl)-1H-indol-5-yl)-2-methylpropanamide
CID 53323238
N-((1-octyl-5-m-tolyl-1H-indol-3-yl)methyl)acetamide
CID 49780328

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide?
The IUPAC name of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide (CID 130337854) is N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide.
What is the SMILES notation for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide?
The canonical SMILES for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide is CN1CCC(NCc2ccc3c(c2)cc(C#CC(=O)Nc2ccc(C(C)(C)C#N)nc2)n3CCF)CC1.
What is the InChIKey of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide?
The InChIKey is MZRLGKXBFMJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O/c1-29(2,20-31)27-8-5-24(19-33-27)34-28(37)9-6-25-17-22-16-21(4-7-26(22)36(25)15-12-30)18-32-23-10-13-35(3)14-11-23/h4-5,7-8,16-17,19,23,32H,10-15,18H2,1-3H3,(H,34,37).
What are the key properties of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide?
N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide has a molecular weight of 500.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-[1-(2-fluoroethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynamide is sourced from PubChem (CID 130337854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).