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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)

C34H30ClF9N8O7 — CID 173129467

IUPACN-(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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(c2ccncc2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClN8O.3C2HF3O2/c29-24-16-32-28-34-22-11-18(14-31-15-22)1-2-20-13-21(33-27(24)36-28)3-4-25(20)35-26(38)12-19-7-10-37(17-19)23-5-8-30-9-6-23;3*3-2(4,5)1(6)7/h3-6,8-9,11,13-16,19H,1-2,7,10,12,17H2,(H,35,38)(H2,32,33,34,36);3*(H,6,7)
InChIKeyYDUBFQJQCKGRLF-UHFFFAOYSA-N
MW869.10 g/mol
LogP7.26
Rot. Bonds4

About 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)

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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129467) has the molecular formula C34H30ClF9N8O7 and a molecular weight of 869.10 g/mol. Its IUPAC name is 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID173129467
Molecular FormulaC34H30ClF9N8O7
Molecular Weight869.10 g/mol
Exact Mass868.18
IUPAC NameN-(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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(c2ccncc2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClN8O.3C2HF3O2/c29-24-16-32-28-34-22-11-18(14-31-15-22)1-2-20-13-21(33-27(24)36-28)3-4-25(20)35-26(38)12-19-7-10-37(17-19)23-5-8-30-9-6-23;3*3-2(4,5)1(6)7/h3-6,8-9,11,13-16,19H,1-2,7,10,12,17H2,(H,35,38)(H2,32,33,34,36);3*(H,6,7)
InChIKeyYDUBFQJQCKGRLF-UHFFFAOYSA-N
XLogP7.26
TPSA219.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.10
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173129467) is 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid) is O=C(CC1CCN(c2ccncc2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is YDUBFQJQCKGRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O.3C2HF3O2/c29-24-16-32-28-34-22-11-18(14-31-15-22)1-2-20-13-21(33-27(24)36-28)3-4-25(20)35-26(38)12-19-7-10-37(17-19)23-5-8-30-9-6-23;3*3-2(4,5)1(6)7/h3-6,8-9,11,13-16,19H,1-2,7,10,12,17H2,(H,35,38)(H2,32,33,34,36);3*(H,6,7).
What are the key properties of 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid)?
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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 869.10 g/mol, XLogP of 7.26, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-2-(1-pyridin-4-ylpyrrolidin-3-yl)acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).