[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C25H32FN5O3 — CID 67238848

IUPAC[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cc(Nc2nc(NC3CCCCC3(NC(=O)O)C(C)(C)C)cc3c2C(=O)NC3)ccc1F
InChIInChI=1S/C25H32FN5O3/c1-14-11-16(8-9-17(14)26)28-21-20-15(13-27-22(20)32)12-19(30-21)29-18-7-5-6-10-25(18,24(2,3)4)31-23(33)34/h8-9,11-12,18,31H,5-7,10,13H2,1-4H3,(H,27,32)(H,33,34)(H2,28,29,30)
InChIKeyKIQXPRMSEZGUJY-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.92
Rot. Bonds5

About [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67238848) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID67238848
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cc(Nc2nc(NC3CCCCC3(NC(=O)O)C(C)(C)C)cc3c2C(=O)NC3)ccc1F
InChIInChI=1S/C25H32FN5O3/c1-14-11-16(8-9-17(14)26)28-21-20-15(13-27-22(20)32)12-19(30-21)29-18-7-5-6-10-25(18,24(2,3)4)31-23(33)34/h8-9,11-12,18,31H,5-7,10,13H2,1-4H3,(H,27,32)(H,33,34)(H2,28,29,30)
InChIKeyKIQXPRMSEZGUJY-UHFFFAOYSA-N
XLogP4.92
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid with MolForge

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Related Compounds

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53252273
[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238088
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
6-(2,6-difluorophenyl)-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 118347949
[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
CID 134520711
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137036653
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
5-amino-6-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 81439977
trans-(1R,2R)-2-(4-fluoro-3-methylanilino)cyclohexan-1-ol
CID 102731211
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507125
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67240333

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67238848) is [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is Cc1cc(Nc2nc(NC3CCCCC3(NC(=O)O)C(C)(C)C)cc3c2C(=O)NC3)ccc1F.
What is the InChIKey of [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is KIQXPRMSEZGUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-14-11-16(8-9-17(14)26)28-21-20-15(13-27-22(20)32)12-19(30-21)29-18-7-5-6-10-25(18,24(2,3)4)31-23(33)34/h8-9,11-12,18,31H,5-7,10,13H2,1-4H3,(H,27,32)(H,33,34)(H2,28,29,30).
What are the key properties of [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
[1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 469.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-[[4-(4-fluoro-3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67238848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).