2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

C30H31FN8O — CID 70954905

IUPAC2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4ccncc4F)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C30H31FN8O/c1-19-15-34-30-36-24-12-21(16-33-17-24)2-3-22-14-23(35-29(19)38-30)4-5-26(22)37-28(40)13-20-7-10-39(11-8-20)27-6-9-32-18-25(27)31/h4-6,9,12,14-18,20H,2-3,7-8,10-11,13H2,1H3,(H,37,40)(H2,34,35,36,38)
InChIKeyGSMTXDOOPWUPDL-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.55
Rot. Bonds4

About 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (PubChem CID 70954905) has the molecular formula C30H31FN8O and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
PubChem CID70954905
Molecular FormulaC30H31FN8O
Molecular Weight538.63 g/mol
Exact Mass538.26
IUPAC Name2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4ccncc4F)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C30H31FN8O/c1-19-15-34-30-36-24-12-21(16-33-17-24)2-3-22-14-23(35-29(19)38-30)4-5-26(22)37-28(40)13-20-7-10-39(11-8-20)27-6-9-32-18-25(27)31/h4-6,9,12,14-18,20H,2-3,7-8,10-11,13H2,1H3,(H,37,40)(H2,34,35,36,38)
InChIKeyGSMTXDOOPWUPDL-UHFFFAOYSA-N
XLogP5.55
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The IUPAC name of 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (CID 70954905) is 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.
What is the SMILES notation for 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The canonical SMILES for 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4ccncc4F)CC3)c(c1)CCc1cncc(c1)N2.
What is the InChIKey of 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The InChIKey is GSMTXDOOPWUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O/c1-19-15-34-30-36-24-12-21(16-33-17-24)2-3-22-14-23(35-29(19)38-30)4-5-26(22)37-28(40)13-20-7-10-39(11-8-20)27-6-9-32-18-25(27)31/h4-6,9,12,14-18,20H,2-3,7-8,10-11,13H2,1H3,(H,37,40)(H2,34,35,36,38).
What are the key properties of 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide has a molecular weight of 538.63 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is sourced from PubChem (CID 70954905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).