4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C19H21ClF4N4O3 — CID 175395350

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(N3CC4CCCNC4C3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClFN4O.C2HF3O2/c1-8-14(18)13-15(22-8)10(17(20)24)5-11(19)16(13)23-6-9-3-2-4-21-12(9)7-23;3-2(4,5)1(6)7/h5,9,12,21-22H,2-4,6-7H2,1H3,(H2,20,24);(H,6,7)
InChIKeyBFZZBNNUANQCRL-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.19
Rot. Bonds2

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175395350) has the molecular formula C19H21ClF4N4O3 and a molecular weight of 464.85 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175395350
Molecular FormulaC19H21ClF4N4O3
Molecular Weight464.85 g/mol
Exact Mass464.12
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(N3CC4CCCNC4C3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClFN4O.C2HF3O2/c1-8-14(18)13-15(22-8)10(17(20)24)5-11(19)16(13)23-6-9-3-2-4-21-12(9)7-23;3-2(4,5)1(6)7/h5,9,12,21-22H,2-4,6-7H2,1H3,(H2,20,24);(H,6,7)
InChIKeyBFZZBNNUANQCRL-UHFFFAOYSA-N
XLogP3.19
TPSA111.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 163922543
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842054
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide
CID 102683731
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
CID 102683494
4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate
CID 175881307
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,6-dimethylpyridine-3-carboxamide
CID 102683662
3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide
CID 168842087
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585673

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 175395350) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1[nH]c2c(C(N)=O)cc(F)c(N3CC4CCCNC4C3)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFZZBNNUANQCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O.C2HF3O2/c1-8-14(18)13-15(22-8)10(17(20)24)5-11(19)16(13)23-6-9-3-2-4-21-12(9)7-23;3-2(4,5)1(6)7/h5,9,12,21-22H,2-4,6-7H2,1H3,(H2,20,24);(H,6,7).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.85 g/mol, XLogP of 3.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175395350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).