4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C34H32ClF6N9O6 — CID 86636193

IUPAC4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)Nc2cccnc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30ClN9O2.2C2HF3O2/c31-25-18-34-29-36-24-12-20(15-33-17-24)3-4-21-14-22(35-28(25)39-29)5-6-26(21)38-27(41)13-19-7-10-40(11-8-19)30(42)37-23-2-1-9-32-16-23;2*3-2(4,5)1(6)7/h1-2,5-6,9,12,14-19H,3-4,7-8,10-11,13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);2*(H,6,7)
InChIKeyBLHJUFQIHOSKKP-UHFFFAOYSA-N
MW812.13 g/mol
LogP7.05
Rot. Bonds4

About 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636193) has the molecular formula C34H32ClF6N9O6 and a molecular weight of 812.13 g/mol. Its IUPAC name is 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636193
Molecular FormulaC34H32ClF6N9O6
Molecular Weight812.13 g/mol
Exact Mass811.21
IUPAC Name4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)Nc2cccnc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30ClN9O2.2C2HF3O2/c31-25-18-34-29-36-24-12-20(15-33-17-24)3-4-21-14-22(35-28(25)39-29)5-6-26(21)38-27(41)13-19-7-10-40(11-8-19)30(42)37-23-2-1-9-32-16-23;2*3-2(4,5)1(6)7/h1-2,5-6,9,12,14-19H,3-4,7-8,10-11,13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);2*(H,6,7)
InChIKeyBLHJUFQIHOSKKP-UHFFFAOYSA-N
XLogP7.05
TPSA211.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.13
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636193) is 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CCN(C(=O)Nc2cccnc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BLHJUFQIHOSKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN9O2.2C2HF3O2/c31-25-18-34-29-36-24-12-20(15-33-17-24)3-4-21-14-22(35-28(25)39-29)5-6-26(21)38-27(41)13-19-7-10-40(11-8-19)30(42)37-23-2-1-9-32-16-23;2*3-2(4,5)1(6)7/h1-2,5-6,9,12,14-19H,3-4,7-8,10-11,13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);2*(H,6,7).
What are the key properties of 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 812.13 g/mol, XLogP of 7.05, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(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)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).