3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

C32H46FN5O — CID 167204334

About 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 167204334) has the molecular formula C32H46FN5O and a molecular weight of 535.75 g/mol. Its IUPAC name is 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 167204334
• Molecular Formula: C32H46FN5O
• Molecular Weight: 535.75 g/mol
• Exact Mass: 535.37
• IUPAC Name: 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
• SMILES: Cc1cncc2c1c(C[C@@H]1CCN([C@@H](C)C3CCNCC3)C1)cn2C1(C)C=CC(F)=CC1C(=O)N(C)C(C)C
• InChI: InChI=1S/C32H46FN5O/c1-21(2)36(6)31(39)28-16-27(33)7-11-32(28,5)38-20-26(30-22(3)17-35-18-29(30)38)15-24-10-14-37(19-24)23(4)25-8-12-34-13-9-25/h7,11,16-18,20-21,23-25,28,34H,8-10,12-15,19H2,1-6H3/t23-,24-,28?,32?/m0/s1
• InChIKey: HEVZLIXDVHMCGU-YRFGBILFSA-N
• XLogP: 5.22
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (CID 167204334) is 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is Cc1cncc2c1c(C[C@@H]1CCN([C@@H](C)C3CCNCC3)C1)cn2C1(C)C=CC(F)=CC1C(=O)N(C)C(C)C.

What is the InChIKey of 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is HEVZLIXDVHMCGU-YRFGBILFSA-N. The full InChI is InChI=1S/C32H46FN5O/c1-21(2)36(6)31(39)28-16-27(33)7-11-32(28,5)38-20-26(30-22(3)17-35-18-29(30)38)15-24-10-14-37(19-24)23(4)25-8-12-34-13-9-25/h7,11,16-18,20-21,23-25,28,34H,8-10,12-15,19H2,1-6H3/t23-,24-,28?,32?/m0/s1.

What are the key properties of 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 535.75 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N,6-dimethyl-6-[4-methyl-3-[[(3R)-1-[(1S)-1-piperidin-4-ylethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 167204334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).