2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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

C29H28Cl2FN9O — CID 89133828

IUPAC2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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
SMILESNc1cc(F)c(Cl)nc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C29H28Cl2FN9O/c30-21-15-35-29-37-20-9-17(13-34-14-20)1-2-18-11-19(36-27(21)40-29)3-4-24(18)38-25(42)10-16-5-7-41(8-6-16)28-23(33)12-22(32)26(31)39-28/h3-4,9,11-16H,1-2,5-8,10,33H2,(H,38,42)(H2,35,36,37,40)
InChIKeyRBBQYUBQZVJJEP-UHFFFAOYSA-N
MW608.51 g/mol
LogP6.13
Rot. Bonds4

About 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 89133828) has the molecular formula C29H28Cl2FN9O and a molecular weight of 608.51 g/mol. Its IUPAC name is 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 CID89133828
Molecular FormulaC29H28Cl2FN9O
Molecular Weight608.51 g/mol
Exact Mass607.18
IUPAC Name2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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
SMILESNc1cc(F)c(Cl)nc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C29H28Cl2FN9O/c30-21-15-35-29-37-20-9-17(13-34-14-20)1-2-18-11-19(36-27(21)40-29)3-4-24(18)38-25(42)10-16-5-7-41(8-6-16)28-23(33)12-22(32)26(31)39-28/h3-4,9,11-16H,1-2,5-8,10,33H2,(H,38,42)(H2,35,36,37,40)
InChIKeyRBBQYUBQZVJJEP-UHFFFAOYSA-N
XLogP6.13
TPSA133.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 89133828) is 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 Nc1cc(F)c(Cl)nc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
What is the InChIKey of 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 RBBQYUBQZVJJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN9O/c30-21-15-35-29-37-20-9-17(13-34-14-20)1-2-18-11-19(36-27(21)40-29)3-4-24(18)38-25(42)10-16-5-7-41(8-6-16)28-23(33)12-22(32)26(31)39-28/h3-4,9,11-16H,1-2,5-8,10,33H2,(H,38,42)(H2,35,36,37,40).
What are the key properties of 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 608.51 g/mol, XLogP of 6.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-chloro-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 89133828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).