1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide

C30H36F3N5O3 — CID 71019640

About 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide

1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide (PubChem CID 71019640) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide
• PubChem CID: 71019640
• Molecular Formula: C30H36F3N5O3
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.28
• IUPAC Name: 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide
• SMILES: Cc1cc(C(N)=O)c(NC(C)CC(F)(F)F)cc1C(=O)NC1CC2CCCN(c3ccc(C(=O)C4CC4)cn3)C2C1
• InChI: InChI=1S/C30H36F3N5O3/c1-16-10-23(28(34)40)24(36-17(2)14-30(31,32)33)13-22(16)29(41)37-21-11-19-4-3-9-38(25(19)12-21)26-8-7-20(15-35-26)27(39)18-5-6-18/h7-8,10,13,15,17-19,21,25,36H,3-6,9,11-12,14H2,1-2H3,(H2,34,40)(H,37,41)
• InChIKey: SXQGDLUYODJNFP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide (CID 71019640) is 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide.

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

The canonical SMILES for 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide is Cc1cc(C(N)=O)c(NC(C)CC(F)(F)F)cc1C(=O)NC1CC2CCCN(c3ccc(C(=O)C4CC4)cn3)C2C1.

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

The InChIKey is SXQGDLUYODJNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-16-10-23(28(34)40)24(36-17(2)14-30(31,32)33)13-22(16)29(41)37-21-11-19-4-3-9-38(25(19)12-21)26-8-7-20(15-35-26)27(39)18-5-6-18/h7-8,10,13,15,17-19,21,25,36H,3-6,9,11-12,14H2,1-2H3,(H2,34,40)(H,37,41).

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

1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide has a molecular weight of 571.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)benzene-1,4-dicarboxamide is sourced from PubChem (CID 71019640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).