4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C17H21F3N6O2 — CID 155032831

IUPAC4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NN1CCC[C@H](C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C17H21F3N6O2/c18-17(19,20)9-24-16(28)10-2-1-6-26(7-4-10)25-13-11-3-5-22-15(11)23-8-12(13)14(21)27/h3,5,8,10H,1-2,4,6-7,9H2,(H2,21,27)(H,24,28)(H2,22,23,25)/t10-/m0/s1
InChIKeyRNOJREZGCWCOIZ-JTQLQIEISA-N
MW398.39 g/mol
LogP1.77
Rot. Bonds5

About 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155032831) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155032831
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NN1CCC[C@H](C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C17H21F3N6O2/c18-17(19,20)9-24-16(28)10-2-1-6-26(7-4-10)25-13-11-3-5-22-15(11)23-8-12(13)14(21)27/h3,5,8,10H,1-2,4,6-7,9H2,(H2,21,27)(H,24,28)(H2,22,23,25)/t10-/m0/s1
InChIKeyRNOJREZGCWCOIZ-JTQLQIEISA-N
XLogP1.77
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3R)-3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032790
4-[[(3R)-3-(2,2-difluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032793
4-[[(3S)-3-(2-cyclopropylacetyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 165006384
4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164962853
4-[[(3S)-3-(3-cyanopropanoyl)piperidin-1-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-N-(trideuteriomethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-methyl-4-[[(3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-methyl-4-[[(3R)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3S)-3-pent-4-ynoylpiperidin-1-yl]amino]-N-(trideuteriomethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;N-(trideuteriomethyl)-4-[[(3S)-3-(4,4,4-trifluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 165069282
4-(8-azabicyclo[3.2.1]octan-8-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032652
4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 163851016
carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten
CID 159553089
1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 123985967
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
4-[[(3S)-3-(3-cyanopropanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3S)-3-(2-cyclopropylacetyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3R)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3S)-3-pentanoylpiperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3S)-3-(4,4,4-trifluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-[[(3R)-3-(4,4,4-trifluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 165084194
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155032831) is 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1NN1CCC[C@H](C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is RNOJREZGCWCOIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F3N6O2/c18-17(19,20)9-24-16(28)10-2-1-6-26(7-4-10)25-13-11-3-5-22-15(11)23-8-12(13)14(21)27/h3,5,8,10H,1-2,4,6-7,9H2,(H2,21,27)(H,24,28)(H2,22,23,25)/t10-/m0/s1.
What are the key properties of 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155032831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).