N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

C22H23F3N6O2 — CID 121338589

IUPACN-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESC=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C22H23F3N6O2/c1-3-8-31-12-16(15-4-7-26-19(15)21(31)33)20(32)29(2)14-5-9-30(10-6-14)18-11-17(22(23,24)25)27-13-28-18/h3-4,7,11-14,26H,1,5-6,8-10H2,2H3
InChIKeyMEXKJXMFBKRTPP-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.07
Rot. Bonds5

About N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 121338589) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID121338589
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESC=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C22H23F3N6O2/c1-3-8-31-12-16(15-4-7-26-19(15)21(31)33)20(32)29(2)14-5-9-30(10-6-14)18-11-17(22(23,24)25)27-13-28-18/h3-4,7,11-14,26H,1,5-6,8-10H2,2H3
InChIKeyMEXKJXMFBKRTPP-UHFFFAOYSA-N
XLogP3.07
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-(2-aminopyrimidin-4-yl)-6-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11311779
2-(2-aminopyrimidin-4-yl)-6-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11483024
2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23582519
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585149
Pyrimidine-4,6-dicarboxylic acid bis-((pyridin-3-ylmethyl)-amide)
CID 5289111
Pyrimidine-4-carboxamide, 60
CID 44520957
Pyrimidine-4-carboxamide, 62
CID 44520958
Atl802
CID 24780383
1-{2,4-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}ethanone
CID 867005
6-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540077
(S)-2-(1-((2',6-Diamino-[5,5'-bipyrimidin]-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73774799

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 121338589) is N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)c2cc[nH]c2c1=O.
What is the InChIKey of N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is MEXKJXMFBKRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-3-8-31-12-16(15-4-7-26-19(15)21(31)33)20(32)29(2)14-5-9-30(10-6-14)18-11-17(22(23,24)25)27-13-28-18/h3-4,7,11-14,26H,1,5-6,8-10H2,2H3.
What are the key properties of N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-oxo-6-prop-2-enyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 121338589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).