N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide

C21H14ClF3N4O — CID 53375898

IUPACN-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNc1nccc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H14ClF3N4O/c22-17-6-1-12(11-16(17)21(23,24)25)20(30)28-13-2-4-14(5-3-13)29-10-8-15-18(29)7-9-27-19(15)26/h1-11H,(H2,26,27)(H,28,30)
InChIKeyKJEUKTAEEVFTNV-UHFFFAOYSA-N
MW430.82 g/mol
LogP5.53
Rot. Bonds3

About N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 53375898) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID53375898
Molecular FormulaC21H14ClF3N4O
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC NameN-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNc1nccc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H14ClF3N4O/c22-17-6-1-12(11-16(17)21(23,24)25)20(30)28-13-2-4-14(5-3-13)29-10-8-15-18(29)7-9-27-19(15)26/h1-11H,(H2,26,27)(H,28,30)
InChIKeyKJEUKTAEEVFTNV-UHFFFAOYSA-N
XLogP5.53
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 53375898) is N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is Nc1nccc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is KJEUKTAEEVFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c22-17-6-1-12(11-16(17)21(23,24)25)20(30)28-13-2-4-14(5-3-13)29-10-8-15-18(29)7-9-27-19(15)26/h1-11H,(H2,26,27)(H,28,30).
What are the key properties of N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 430.82 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53375898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).