3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid

C26H27F3N6O3 — CID 175859745

IUPAC3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCn1cnc2cc(C#Cc3cn([C@@H]4CN[C@@H](COC)C4)c4ccnc(N)c34)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O.C2HF3O2/c1-3-29-15-28-20-10-16(5-7-21(20)29)4-6-17-13-30(19-11-18(14-31-2)27-12-19)22-8-9-26-24(25)23(17)22;3-2(4,5)1(6)7/h5,7-10,13,15,18-19,27H,3,11-12,14H2,1-2H3,(H2,25,26);(H,6,7)/t18-,19+;/m1./s1
InChIKeyFJZLSCJMBXODGM-VOMIJIAVSA-N
MW528.54 g/mol
LogP3.57
Rot. Bonds4

About 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid

3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 175859745) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID175859745
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCn1cnc2cc(C#Cc3cn([C@@H]4CN[C@@H](COC)C4)c4ccnc(N)c34)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O.C2HF3O2/c1-3-29-15-28-20-10-16(5-7-21(20)29)4-6-17-13-30(19-11-18(14-31-2)27-12-19)22-8-9-26-24(25)23(17)22;3-2(4,5)1(6)7/h5,7-10,13,15,18-19,27H,3,11-12,14H2,1-2H3,(H2,25,26);(H,6,7)/t18-,19+;/m1./s1
InChIKeyFJZLSCJMBXODGM-VOMIJIAVSA-N
XLogP3.57
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid (CID 175859745) is 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid is CCn1cnc2cc(C#Cc3cn([C@@H]4CN[C@@H](COC)C4)c4ccnc(N)c34)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FJZLSCJMBXODGM-VOMIJIAVSA-N. The full InChI is InChI=1S/C24H26N6O.C2HF3O2/c1-3-29-15-28-20-10-16(5-7-21(20)29)4-6-17-13-30(19-11-18(14-31-2)27-12-19)22-8-9-26-24(25)23(17)22;3-2(4,5)1(6)7/h5,7-10,13,15,18-19,27H,3,11-12,14H2,1-2H3,(H2,25,26);(H,6,7)/t18-,19+;/m1./s1.
What are the key properties of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid?
3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 528.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrrolo[3,2-c]pyridin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175859745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).