[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate

C24H18F3N5O5 — CID 57445343

IUPAC[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3c(C(N)=O)n(OC(=O)C(F)(F)F)c4cnccc34)cc2)c1
InChIInChI=1S/C24H18F3N5O5/c1-36-16-4-2-3-15(11-16)31-23(35)30-14-7-5-13(6-8-14)19-17-9-10-29-12-18(17)32(20(19)21(28)33)37-22(34)24(25,26)27/h2-12H,1H3,(H2,28,33)(H2,30,31,35)
InChIKeyOIPWEHPAQPJTHD-UHFFFAOYSA-N
MW513.43 g/mol
LogP3.97
Rot. Bonds6

About [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate

[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 57445343) has the molecular formula C24H18F3N5O5 and a molecular weight of 513.43 g/mol. Its IUPAC name is [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID57445343
Molecular FormulaC24H18F3N5O5
Molecular Weight513.43 g/mol
Exact Mass513.13
IUPAC Name[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3c(C(N)=O)n(OC(=O)C(F)(F)F)c4cnccc34)cc2)c1
InChIInChI=1S/C24H18F3N5O5/c1-36-16-4-2-3-15(11-16)31-23(35)30-14-7-5-13(6-8-14)19-17-9-10-29-12-18(17)32(20(19)21(28)33)37-22(34)24(25,26)27/h2-12H,1H3,(H2,28,33)(H2,30,31,35)
InChIKeyOIPWEHPAQPJTHD-UHFFFAOYSA-N
XLogP3.97
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
1-(3,4-diaminophenyl)-3-(3-methoxyphenyl)urea
CID 155694037
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
3-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445324
1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 86566940
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-(3-methoxyphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 2814321
6-[(3-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 142717227

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 57445343) is [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate is COc1cccc(NC(=O)Nc2ccc(-c3c(C(N)=O)n(OC(=O)C(F)(F)F)c4cnccc34)cc2)c1.
What is the InChIKey of [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is OIPWEHPAQPJTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O5/c1-36-16-4-2-3-15(11-16)31-23(35)30-14-7-5-13(6-8-14)19-17-9-10-29-12-18(17)32(20(19)21(28)33)37-22(34)24(25,26)27/h2-12H,1H3,(H2,28,33)(H2,30,31,35).
What are the key properties of [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 513.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).