N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

C30H36F2N6O4 — CID 163934672

About N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide

N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide (PubChem CID 163934672) has the molecular formula C30H36F2N6O4 and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
• PubChem CID: 163934672
• Molecular Formula: C30H36F2N6O4
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.28
• IUPAC Name: N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
• SMILES: O=C(CC1=CC=C(F)CC1)NC(O)Nc1ccc(Oc2ccnc(NC(=O)N3CCC(N4CCCC4)CC3)c2)cc1F
• InChI: InChI=1S/C30H36F2N6O4/c31-21-5-3-20(4-6-21)17-28(39)36-29(40)34-26-8-7-23(18-25(26)32)42-24-9-12-33-27(19-24)35-30(41)38-15-10-22(11-16-38)37-13-1-2-14-37/h3,5,7-9,12,18-19,22,29,34,40H,1-2,4,6,10-11,13-17H2,(H,36,39)(H,33,35,41)
• InChIKey: RLRFOLSDLBNANM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?

The IUPAC name of N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide (CID 163934672) is N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide.

What is the SMILES notation for N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?

The canonical SMILES for N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide is O=C(CC1=CC=C(F)CC1)NC(O)Nc1ccc(Oc2ccnc(NC(=O)N3CCC(N4CCCC4)CC3)c2)cc1F.

What is the InChIKey of N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?

The InChIKey is RLRFOLSDLBNANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O4/c31-21-5-3-20(4-6-21)17-28(39)36-29(40)34-26-8-7-23(18-25(26)32)42-24-9-12-33-27(19-24)35-30(41)38-15-10-22(11-16-38)37-13-1-2-14-37/h3,5,7-9,12,18-19,22,29,34,40H,1-2,4,6,10-11,13-17H2,(H,36,39)(H,33,35,41).

What are the key properties of N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide?

N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide has a molecular weight of 582.65 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-4-[[[[2-(4-fluorocyclohexa-1,3-dien-1-yl)acetyl]amino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 163934672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).