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

C17H23F3N6O — CID 163851016

IUPAC4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC[C@H]1CCC(CNCC(F)(F)F)CN1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIInChI=1S/C17H23F3N6O/c1-10-2-3-11(6-22-9-17(18,19)20)8-26(10)25-14-12-4-5-23-16(12)24-7-13(14)15(21)27/h4-5,7,10-11,22H,2-3,6,8-9H2,1H3,(H2,21,27)(H2,23,24,25)/t10-,11?/m0/s1
InChIKeyOUJBIRNQFIWBKH-VUWPPUDQSA-N
MW384.41 g/mol
LogP2.24
Rot. Bonds6

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

4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 163851016) has the molecular formula C17H23F3N6O and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID163851016
Molecular FormulaC17H23F3N6O
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC[C@H]1CCC(CNCC(F)(F)F)CN1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIInChI=1S/C17H23F3N6O/c1-10-2-3-11(6-22-9-17(18,19)20)8-26(10)25-14-12-4-5-23-16(12)24-7-13(14)15(21)27/h4-5,7,10-11,22H,2-3,6,8-9H2,1H3,(H2,21,27)(H2,23,24,25)/t10-,11?/m0/s1
InChIKeyOUJBIRNQFIWBKH-VUWPPUDQSA-N
XLogP2.24
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 163851016) is 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is C[C@H]1CCC(CNCC(F)(F)F)CN1Nc1c(C(N)=O)cnc2[nH]ccc12.
What is the InChIKey of 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is OUJBIRNQFIWBKH-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H23F3N6O/c1-10-2-3-11(6-22-9-17(18,19)20)8-26(10)25-14-12-4-5-23-16(12)24-7-13(14)15(21)27/h4-5,7,10-11,22H,2-3,6,8-9H2,1H3,(H2,21,27)(H2,23,24,25)/t10-,11?/m0/s1.
What are the key properties of 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-methyl-5-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 163851016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).