(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone

C18H20F2N6O — CID 131688454

IUPAC(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2c(N3CCCC3)ncnc2-n2nccc2C1
InChIInChI=1S/C18H20F2N6O/c19-18(20)7-12(8-18)17(27)25-9-13-3-4-23-26(13)16-14(10-25)15(21-11-22-16)24-5-1-2-6-24/h3-4,11-12H,1-2,5-10H2
InChIKeyAZKHOAXITHGZLD-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.15
Rot. Bonds2

About (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone

(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone (PubChem CID 131688454) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone
PubChem CID131688454
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2c(N3CCCC3)ncnc2-n2nccc2C1
InChIInChI=1S/C18H20F2N6O/c19-18(20)7-12(8-18)17(27)25-9-13-3-4-23-26(13)16-14(10-25)15(21-11-22-16)24-5-1-2-6-24/h3-4,11-12H,1-2,5-10H2
InChIKeyAZKHOAXITHGZLD-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone with MolForge

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Related Compounds

N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methylpyrimidin-4-amine
CID 70708303
N~4~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine
CID 70714900
N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-2-amine
CID 70767265
N-({5-[(2-ethylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70705872
N-({5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70747840
N-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methyl]cyclobutanecarboxamide
CID 132207632
N-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 156313047
[3-[1-(Difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1-fluorocyclobutyl)methanone
CID 129556462
2-Cyclopropyl-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155839511
[(1S)-2,2-difluorocyclopropyl]-[(1S,5S)-3-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164994461
2-methyl-7-[4-(1H-pyrazol-1-yl)butanoyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 118773803
N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70706277

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone (CID 131688454) is (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone is O=C(C1CC(F)(F)C1)N1Cc2c(N3CCCC3)ncnc2-n2nccc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone?
The InChIKey is AZKHOAXITHGZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c19-18(20)7-12(8-18)17(27)25-9-13-3-4-23-26(13)16-14(10-25)15(21-11-22-16)24-5-1-2-6-24/h3-4,11-12H,1-2,5-10H2.
What are the key properties of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone?
(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone has a molecular weight of 374.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-2,3,8,12,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-8-yl)methanone is sourced from PubChem (CID 131688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).