N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide

C31H35FN6O3 — CID 118095843

IUPACN-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide
SMILESCCc1nc(C(=O)NC2CC2)ccc1OCC(=O)N1CCc2nc3n(c2[C@@H]1c1ncc(C2CC2)cc1F)CCCC3
InChIInChI=1S/C31H35FN6O3/c1-2-22-25(11-10-24(35-22)31(40)34-20-8-9-20)41-17-27(39)38-14-12-23-29(37-13-4-3-5-26(37)36-23)30(38)28-21(32)15-19(16-33-28)18-6-7-18/h10-11,15-16,18,20,30H,2-9,12-14,17H2,1H3,(H,34,40)/t30-/m0/s1
InChIKeyUMEKFXCDERPFSK-PMERELPUSA-N
MW558.66 g/mol
LogP4.03
Rot. Bonds8

About N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide

N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide (PubChem CID 118095843) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide
PubChem CID118095843
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC NameN-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide
SMILESCCc1nc(C(=O)NC2CC2)ccc1OCC(=O)N1CCc2nc3n(c2[C@@H]1c1ncc(C2CC2)cc1F)CCCC3
InChIInChI=1S/C31H35FN6O3/c1-2-22-25(11-10-24(35-22)31(40)34-20-8-9-20)41-17-27(39)38-14-12-23-29(37-13-4-3-5-26(37)36-23)30(38)28-21(32)15-19(16-33-28)18-6-7-18/h10-11,15-16,18,20,30H,2-9,12-14,17H2,1H3,(H,34,40)/t30-/m0/s1
InChIKeyUMEKFXCDERPFSK-PMERELPUSA-N
XLogP4.03
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide (CID 118095843) is N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide is CCc1nc(C(=O)NC2CC2)ccc1OCC(=O)N1CCc2nc3n(c2[C@@H]1c1ncc(C2CC2)cc1F)CCCC3.
What is the InChIKey of N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide?
The InChIKey is UMEKFXCDERPFSK-PMERELPUSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-2-22-25(11-10-24(35-22)31(40)34-20-8-9-20)41-17-27(39)38-14-12-23-29(37-13-4-3-5-26(37)36-23)30(38)28-21(32)15-19(16-33-28)18-6-7-18/h10-11,15-16,18,20,30H,2-9,12-14,17H2,1H3,(H,34,40)/t30-/m0/s1.
What are the key properties of N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide?
N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[2-[(3R)-3-(5-cyclopropyl-3-fluoro-2-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-yl]-2-oxoethoxy]-6-ethylpyridine-2-carboxamide is sourced from PubChem (CID 118095843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).