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

C17H21F2N5O2 — CID 164962853

IUPAC4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NN1CCC[C@H](C(=O)CCC(F)F)C1
InChIInChI=1S/C17H21F2N5O2/c18-14(19)4-3-13(25)10-2-1-7-24(9-10)23-15-11-5-6-21-17(11)22-8-12(15)16(20)26/h5-6,8,10,14H,1-4,7,9H2,(H2,20,26)(H2,21,22,23)/t10-/m0/s1
InChIKeyMDDQBISNIOXPHW-JTQLQIEISA-N
MW365.38 g/mol
LogP2.32
Rot. Bonds7

About 4-[[(3S)-3-(4,4-difluorobutanoyl)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 (PubChem CID 164962853) has the molecular formula C17H21F2N5O2 and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID164962853
Molecular FormulaC17H21F2N5O2
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Name4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NN1CCC[C@H](C(=O)CCC(F)F)C1
InChIInChI=1S/C17H21F2N5O2/c18-14(19)4-3-13(25)10-2-1-7-24(9-10)23-15-11-5-6-21-17(11)22-8-12(15)16(20)26/h5-6,8,10,14H,1-4,7,9H2,(H2,20,26)(H2,21,22,23)/t10-/m0/s1
InChIKeyMDDQBISNIOXPHW-JTQLQIEISA-N
XLogP2.32
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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)-3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032790
4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032831
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-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278426
4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167100177
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67518186

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 164962853) is 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1NN1CCC[C@H](C(=O)CCC(F)F)C1.
What is the InChIKey of 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is MDDQBISNIOXPHW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F2N5O2/c18-14(19)4-3-13(25)10-2-1-7-24(9-10)23-15-11-5-6-21-17(11)22-8-12(15)16(20)26/h5-6,8,10,14H,1-4,7,9H2,(H2,20,26)(H2,21,22,23)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-3-(4,4-difluorobutanoyl)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 has a molecular weight of 365.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(4,4-difluorobutanoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 164962853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).