1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid

C32H29ClF3N7O4 — CID 69017455

IUPAC1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N[C@@H]1CCN(C(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClN7O2.C2HF3O2/c31-25-17-32-29-34-22-8-4-5-19(15-22)9-10-21-16-23(33-27(25)37-29)11-12-26(21)36-30(40)35-24-13-14-38(18-24)28(39)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-8,11-12,15-17,24H,9-10,13-14,18H2,(H2,35,36,40)(H2,32,33,34,37);(H,6,7)/t24-;/m1./s1
InChIKeyPGECYHAEYIRPAE-GJFSDDNBSA-N
MW668.08 g/mol
LogP6.39
Rot. Bonds3

About 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid

1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 69017455) has the molecular formula C32H29ClF3N7O4 and a molecular weight of 668.08 g/mol. Its IUPAC name is 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID69017455
Molecular FormulaC32H29ClF3N7O4
Molecular Weight668.08 g/mol
Exact Mass667.19
IUPAC Name1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N[C@@H]1CCN(C(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClN7O2.C2HF3O2/c31-25-17-32-29-34-22-8-4-5-19(15-22)9-10-21-16-23(33-27(25)37-29)11-12-26(21)36-30(40)35-24-13-14-38(18-24)28(39)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-8,11-12,15-17,24H,9-10,13-14,18H2,(H2,35,36,40)(H2,32,33,34,37);(H,6,7)/t24-;/m1./s1
InChIKeyPGECYHAEYIRPAE-GJFSDDNBSA-N
XLogP6.39
TPSA148.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.08
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;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 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid (CID 69017455) is 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N[C@@H]1CCN(C(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is PGECYHAEYIRPAE-GJFSDDNBSA-N. The full InChI is InChI=1S/C30H28ClN7O2.C2HF3O2/c31-25-17-32-29-34-22-8-4-5-19(15-22)9-10-21-16-23(33-27(25)37-29)11-12-26(21)36-30(40)35-24-13-14-38(18-24)28(39)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-8,11-12,15-17,24H,9-10,13-14,18H2,(H2,35,36,40)(H2,32,33,34,37);(H,6,7)/t24-;/m1./s1.
What are the key properties of 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid?
1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 668.08 g/mol, XLogP of 6.39, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69017455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).