1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C27H22F2N4O3 — CID 159427474

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESO=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H]
InChIInChI=1S/C27H18F2N4O3.2H2/c28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;;/h1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);2*1H
InChIKeyLQNXRRKVGGJPBD-UHFFFAOYSA-N
MW488.49 g/mol
LogP6.26
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159427474) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID159427474
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESO=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H]
InChIInChI=1S/C27H18F2N4O3.2H2/c28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;;/h1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);2*1H
InChIKeyLQNXRRKVGGJPBD-UHFFFAOYSA-N
XLogP6.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine
CID 86766638
2-(1,3-benzodioxol-5-yl)-N-[4-[2-(1H-1,2,4-triazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 117077411
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 57732995
N-(1-(3-(aminomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57732997
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 57733017
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57733025
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone
CID 58347283
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indazol-5-yl)-5-methylpyridin-2-yl]cyclopropane-1-carboxamide
CID 59165865
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)pyridin-2-yl]cyclopropane-1-carboxamide
CID 59165872
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(1H-indol-5-yl)-5-methylpyridin-2-yl]cyclopropane-1-carboxamide
CID 59165898
N-[6-(4-amino-3-methanimidoylphenyl)-5-methylpyridin-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59272523
6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-6-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carboxamide
CID 59727289

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159427474) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is LQNXRRKVGGJPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3.2H2/c28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;;/h1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);2*1H.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 488.49 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159427474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).