2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide

C29H34F3N5O3 — CID 70906620

About 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide

2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (PubChem CID 70906620) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
• PubChem CID: 70906620
• Molecular Formula: C29H34F3N5O3
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
• SMILES: NC(=O)c1ccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)CCC(F)(F)F)cn4)C3C2)cc1NCC1CC1
• InChI: InChI=1S/C29H34F3N5O3/c30-29(31,32)10-9-25(38)20-6-8-26(35-16-20)37-11-1-2-18-12-21(14-24(18)37)36-28(40)19-5-7-22(27(33)39)23(13-19)34-15-17-3-4-17/h5-8,13,16-18,21,24,34H,1-4,9-12,14-15H2,(H2,33,39)(H,36,40)
• InChIKey: ROSHBOROMBYTQO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (CID 70906620) is 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)CCC(F)(F)F)cn4)C3C2)cc1NCC1CC1.

What is the InChIKey of 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

The InChIKey is ROSHBOROMBYTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c30-29(31,32)10-9-25(38)20-6-8-26(35-16-20)37-11-1-2-18-12-21(14-24(18)37)36-28(40)19-5-7-22(27(33)39)23(13-19)34-15-17-3-4-17/h5-8,13,16-18,21,24,34H,1-4,9-12,14-15H2,(H2,33,39)(H,36,40).

What are the key properties of 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?

2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide has a molecular weight of 557.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethylamino)-4-N-[1-[5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 70906620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).