1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C18H18F3N5O — CID 123985967

IUPAC1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2cncc3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)10-25-17(27)11-2-1-5-26(9-11)14-8-22-6-12-7-24-16-13(15(12)14)3-4-23-16/h3-4,6-8,11H,1-2,5,9-10H2,(H,23,24)(H,25,27)
InChIKeyJSZWWHOFCDJOOX-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.01
Rot. Bonds3

About 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 123985967) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID123985967
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2cncc3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)10-25-17(27)11-2-1-5-26(9-11)14-8-22-6-12-7-24-16-13(15(12)14)3-4-23-16/h3-4,6-8,11H,1-2,5,9-10H2,(H,23,24)(H,25,27)
InChIKeyJSZWWHOFCDJOOX-UHFFFAOYSA-N
XLogP3.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

VX 509
CID 59422203
3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
Bay-985
CID 145925685
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
US10399987, Example 20
CID 126537451
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 135142885
1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16414316
3-[(3R,4R)-4-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 60165955
5-[[(3R,4S)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624710
5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624711

Frequently Asked Questions

What is the IUPAC name of 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 123985967) is 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCC(F)(F)F)C1CCCN(c2cncc3cnc4[nH]ccc4c23)C1.
What is the InChIKey of 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is JSZWWHOFCDJOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)10-25-17(27)11-2-1-5-26(9-11)14-8-22-6-12-7-24-16-13(15(12)14)3-4-23-16/h3-4,6-8,11H,1-2,5,9-10H2,(H,23,24)(H,25,27).
What are the key properties of 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 377.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 123985967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).