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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C31H27ClF6N8O6S — CID 87658484

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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@H]1CCN(C(=O)c2nccs2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25ClN8O2S.2C2HF3O2/c28-21-14-31-27-33-20-9-16(12-29-13-20)1-2-18-11-19(32-24(21)35-27)3-4-22(18)34-23(37)10-17-5-7-36(15-17)26(38)25-30-6-8-39-25;2*3-2(4,5)1(6)7/h3-4,6,8-9,11-14,17H,1-2,5,7,10,15H2,(H,34,37)(H2,31,32,33,35);2*(H,6,7)/t17-;;/m1../s1
InChIKeyYCJOGYVWDKPYQL-ZEECNFPPSA-N
MW789.11 g/mol
LogP6.32
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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87658484) has the molecular formula C31H27ClF6N8O6S and a molecular weight of 789.11 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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87658484
Molecular FormulaC31H27ClF6N8O6S
Molecular Weight789.11 g/mol
Exact Mass788.14
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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@H]1CCN(C(=O)c2nccs2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25ClN8O2S.2C2HF3O2/c28-21-14-31-27-33-20-9-16(12-29-13-20)1-2-18-11-19(32-24(21)35-27)3-4-22(18)34-23(37)10-17-5-7-36(15-17)26(38)25-30-6-8-39-25;2*3-2(4,5)1(6)7/h3-4,6,8-9,11-14,17H,1-2,5,7,10,15H2,(H,34,37)(H2,31,32,33,35);2*(H,6,7)/t17-;;/m1../s1
InChIKeyYCJOGYVWDKPYQL-ZEECNFPPSA-N
XLogP6.32
TPSA199.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 56.32
H-Bond Donors ≤ 55
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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87658484) 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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@H]1CCN(C(=O)c2nccs2)C1)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 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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YCJOGYVWDKPYQL-ZEECNFPPSA-N. The full InChI is InChI=1S/C27H25ClN8O2S.2C2HF3O2/c28-21-14-31-27-33-20-9-16(12-29-13-20)1-2-18-11-19(32-24(21)35-27)3-4-22(18)34-23(37)10-17-5-7-36(15-17)26(38)25-30-6-8-39-25;2*3-2(4,5)1(6)7/h3-4,6,8-9,11-14,17H,1-2,5,7,10,15H2,(H,34,37)(H2,31,32,33,35);2*(H,6,7)/t17-;;/m1../s1.
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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 789.11 g/mol, XLogP of 6.32, 4 rotatable bonds, 5 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-[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87658484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).