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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C31H27ClF6N8O7 — CID 86636320

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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@@H]1CCN(C(=O)c2ccno2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25ClN8O3.2C2HF3O2/c28-21-14-30-27-33-20-9-16(12-29-13-20)1-2-18-11-19(32-25(21)35-27)3-4-22(18)34-24(37)10-17-6-8-36(15-17)26(38)23-5-7-31-39-23;2*3-2(4,5)1(6)7/h3-5,7,9,11-14,17H,1-2,6,8,10,15H2,(H,34,37)(H2,30,32,33,35);2*(H,6,7)/t17-;;/m0../s1
InChIKeyFNHCNDCNOZBWNB-RMRYJAPISA-N
MW773.05 g/mol
LogP5.86
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-[(3S)-1-(1,2-oxazole-5-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636320) has the molecular formula C31H27ClF6N8O7 and a molecular weight of 773.05 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-[(3S)-1-(1,2-oxazole-5-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636320
Molecular FormulaC31H27ClF6N8O7
Molecular Weight773.05 g/mol
Exact Mass772.16
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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@@H]1CCN(C(=O)c2ccno2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25ClN8O3.2C2HF3O2/c28-21-14-30-27-33-20-9-16(12-29-13-20)1-2-18-11-19(32-25(21)35-27)3-4-22(18)34-24(37)10-17-6-8-36(15-17)26(38)23-5-7-31-39-23;2*3-2(4,5)1(6)7/h3-5,7,9,11-14,17H,1-2,6,8,10,15H2,(H,34,37)(H2,30,32,33,35);2*(H,6,7)/t17-;;/m0../s1
InChIKeyFNHCNDCNOZBWNB-RMRYJAPISA-N
XLogP5.86
TPSA212.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 55.86
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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(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-[(3S)-1-(1,2-oxazole-5-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636320) 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-[(3S)-1-(1,2-oxazole-5-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-[(3S)-1-(1,2-oxazole-5-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@@H]1CCN(C(=O)c2ccno2)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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FNHCNDCNOZBWNB-RMRYJAPISA-N. The full InChI is InChI=1S/C27H25ClN8O3.2C2HF3O2/c28-21-14-30-27-33-20-9-16(12-29-13-20)1-2-18-11-19(32-25(21)35-27)3-4-22(18)34-24(37)10-17-6-8-36(15-17)26(38)23-5-7-31-39-23;2*3-2(4,5)1(6)7/h3-5,7,9,11-14,17H,1-2,6,8,10,15H2,(H,34,37)(H2,30,32,33,35);2*(H,6,7)/t17-;;/m0../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-[(3S)-1-(1,2-oxazole-5-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 773.05 g/mol, XLogP of 5.86, 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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).