N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C21H22F3N5O3S — CID 118160928

IUPACN-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)c1cc2cnccc2[nH]1
InChIInChI=1S/C21H22F3N5O3S/c22-21(23,24)13-29-7-4-16(5-8-29)33(31,32)17-2-1-15(26-12-17)11-27-20(30)19-9-14-10-25-6-3-18(14)28-19/h1-3,6,9-10,12,16,28H,4-5,7-8,11,13H2,(H,27,30)
InChIKeyGHSIOWNKOCKPFR-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.69
Rot. Bonds6

About N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 118160928) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID118160928
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)c1cc2cnccc2[nH]1
InChIInChI=1S/C21H22F3N5O3S/c22-21(23,24)13-29-7-4-16(5-8-29)33(31,32)17-2-1-15(26-12-17)11-27-20(30)19-9-14-10-25-6-3-18(14)28-19/h1-3,6,9-10,12,16,28H,4-5,7-8,11,13H2,(H,27,30)
InChIKeyGHSIOWNKOCKPFR-UHFFFAOYSA-N
XLogP2.69
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 66610019
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CID 68277492
CID 68277492
CID 70984701
CID 70984701
CID 56837162
CID 56837162
CID 66610342
CID 66610342
CID 66613538
CID 66613538
CID 66613587
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CID 66613705
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CID 68276701
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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 118160928) is N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is GHSIOWNKOCKPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c22-21(23,24)13-29-7-4-16(5-8-29)33(31,32)17-2-1-15(26-12-17)11-27-20(30)19-9-14-10-25-6-3-18(14)28-19/h1-3,6,9-10,12,16,28H,4-5,7-8,11,13H2,(H,27,30).
What are the key properties of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 118160928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).