5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

C30H40FN5O — CID 167204327

About 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 167204327) has the molecular formula C30H40FN5O and a molecular weight of 505.68 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 167204327
• Molecular Formula: C30H40FN5O
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.32
• IUPAC Name: 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• SMILES: Cc1cncc2c1c(C[C@H]1CCN(C3CCNCC3C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
• InChI: InChI=1S/C30H40FN5O/c1-19(2)34(5)30(37)25-13-24(31)6-7-27(25)36-18-23(29-21(4)15-33-16-28(29)36)12-22-9-11-35(17-22)26-8-10-32-14-20(26)3/h6-7,13,15-16,18-20,22,26,32H,8-12,14,17H2,1-5H3/t20?,22-,26?/m1/s1
• InChIKey: MQCCBSFDODNVQD-SANWMBSTSA-N
• XLogP: 4.82
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (CID 167204327) is 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is Cc1cncc2c1c(C[C@H]1CCN(C3CCNCC3C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.

What is the InChIKey of 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is MQCCBSFDODNVQD-SANWMBSTSA-N. The full InChI is InChI=1S/C30H40FN5O/c1-19(2)34(5)30(37)25-13-24(31)6-7-27(25)36-18-23(29-21(4)15-33-16-28(29)36)12-22-9-11-35(17-22)26-8-10-32-14-20(26)3/h6-7,13,15-16,18-20,22,26,32H,8-12,14,17H2,1-5H3/t20?,22-,26?/m1/s1.

What are the key properties of 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 505.68 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 167204327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).