5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide

C37H50FN7O2 — CID 167204946

About 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide

5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 167204946) has the molecular formula C37H50FN7O2 and a molecular weight of 643.85 g/mol. Its IUPAC name is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 167204946
• Molecular Formula: C37H50FN7O2
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.40
• IUPAC Name: 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(CN2CCC3(CCC(Nc4cccnc4)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C37H50FN7O2/c1-26(2)45(27(3)4)36(46)32-20-29(38)7-8-33(32)47-34-22-40-25-41-35(34)44-17-11-28(24-44)23-43-18-14-37(15-19-43)12-9-30(10-13-37)42-31-6-5-16-39-21-31/h5-8,16,20-22,25-28,30,42H,9-15,17-19,23-24H2,1-4H3
• InChIKey: UARHWZYSMTXSSP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The IUPAC name of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide (CID 167204946) is 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide.

What is the SMILES notation for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The canonical SMILES for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(CN2CCC3(CCC(Nc4cccnc4)CC3)CC2)C1)C(C)C.

What is the InChIKey of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is UARHWZYSMTXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O2/c1-26(2)45(27(3)4)36(46)32-20-29(38)7-8-33(32)47-34-22-40-25-41-35(34)44-17-11-28(24-44)23-43-18-14-37(15-19-43)12-9-30(10-13-37)42-31-6-5-16-39-21-31/h5-8,16,20-22,25-28,30,42H,9-15,17-19,23-24H2,1-4H3.

What are the key properties of 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide?

5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 643.85 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N,N-di(propan-2-yl)-2-[4-[3-[[9-(pyridin-3-ylamino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 167204946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).