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-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C31H28ClF6N9O6 — CID 87658488

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-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@H]1CCN(C(=O)c2ccn[nH]2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26ClN9O2.2C2HF3O2/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(38)10-17-6-8-37(15-17)26(39)23-5-7-31-36-23;2*3-2(4,5)1(6)7/h3-5,7,9,11-14,17H,1-2,6,8,10,15H2,(H,31,36)(H,34,38)(H2,30,32,33,35);2*(H,6,7)/t17-;;/m1../s1
InChIKeyKAZJMOWQWBDYPJ-ZEECNFPPSA-N
MW772.06 g/mol
LogP5.59
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-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87658488) has the molecular formula C31H28ClF6N9O6 and a molecular weight of 772.06 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-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87658488
Molecular FormulaC31H28ClF6N9O6
Molecular Weight772.06 g/mol
Exact Mass771.18
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-[(3R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@H]1CCN(C(=O)c2ccn[nH]2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26ClN9O2.2C2HF3O2/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(38)10-17-6-8-37(15-17)26(39)23-5-7-31-36-23;2*3-2(4,5)1(6)7/h3-5,7,9,11-14,17H,1-2,6,8,10,15H2,(H,31,36)(H,34,38)(H2,30,32,33,35);2*(H,6,7)/t17-;;/m1../s1
InChIKeyKAZJMOWQWBDYPJ-ZEECNFPPSA-N
XLogP5.59
TPSA215.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.06
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87658488) 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-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@H]1CCN(C(=O)c2ccn[nH]2)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-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KAZJMOWQWBDYPJ-ZEECNFPPSA-N. The full InChI is InChI=1S/C27H26ClN9O2.2C2HF3O2/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(38)10-17-6-8-37(15-17)26(39)23-5-7-31-36-23;2*3-2(4,5)1(6)7/h3-5,7,9,11-14,17H,1-2,6,8,10,15H2,(H,31,36)(H,34,38)(H2,30,32,33,35);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-(1H-pyrazole-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-[(3R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 772.06 g/mol, XLogP of 5.59, 4 rotatable bonds, 6 hydrogen bond donors, and 10 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-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87658488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).