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

C21H24F3N5O3S — CID 118160894

IUPACN-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)N1Cc2ccncc2C1
InChIInChI=1S/C21H24F3N5O3S/c22-21(23,24)14-28-7-4-18(5-8-28)33(31,32)19-2-1-17(26-11-19)10-27-20(30)29-12-15-3-6-25-9-16(15)13-29/h1-3,6,9,11,18H,4-5,7-8,10,12-14H2,(H,27,30)
InChIKeyYVZPNLVAKTWCEN-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.50
Rot. Bonds5

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

N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 118160894) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID118160894
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC NameN-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)N1Cc2ccncc2C1
InChIInChI=1S/C21H24F3N5O3S/c22-21(23,24)14-28-7-4-18(5-8-28)33(31,32)19-2-1-17(26-11-19)10-27-20(30)29-12-15-3-6-25-9-16(15)13-29/h1-3,6,9,11,18H,4-5,7-8,10,12-14H2,(H,27,30)
InChIKeyYVZPNLVAKTWCEN-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 118160894) is N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)N1Cc2ccncc2C1.
What is the InChIKey of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is YVZPNLVAKTWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c22-21(23,24)14-28-7-4-18(5-8-28)33(31,32)19-2-1-17(26-11-19)10-27-20(30)29-12-15-3-6-25-9-16(15)13-29/h1-3,6,9,11,18H,4-5,7-8,10,12-14H2,(H,27,30).
What are the key properties of N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 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]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 118160894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).