N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile

C30H33F2N7O2 — CID 156818672

IUPACN-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile
SMILESC#N.CC.CC1COCc2ccc(C(=O)NCc3cc4nc(N5CCn6ncc(C(F)F)c6C5)ccc4cn3)cc21
InChIInChI=1S/C27H26F2N6O2.C2H6.CHN/c1-16-14-37-15-19-3-2-17(8-21(16)19)27(36)31-11-20-9-23-18(10-30-20)4-5-25(33-23)34-6-7-35-24(13-34)22(12-32-35)26(28)29;2*1-2/h2-5,8-10,12,16,26H,6-7,11,13-15H2,1H3,(H,31,36);1-2H3;1H
InChIKeyAXTFDSXQDMAKEJ-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.51
Rot. Bonds5

About N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile

N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile (PubChem CID 156818672) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile.

Molecular Properties

Compound NameN-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile
PubChem CID156818672
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC NameN-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile
SMILESC#N.CC.CC1COCc2ccc(C(=O)NCc3cc4nc(N5CCn6ncc(C(F)F)c6C5)ccc4cn3)cc21
InChIInChI=1S/C27H26F2N6O2.C2H6.CHN/c1-16-14-37-15-19-3-2-17(8-21(16)19)27(36)31-11-20-9-23-18(10-30-20)4-5-25(33-23)34-6-7-35-24(13-34)22(12-32-35)26(28)29;2*1-2/h2-5,8-10,12,16,26H,6-7,11,13-15H2,1H3,(H,31,36);1-2H3;1H
InChIKeyAXTFDSXQDMAKEJ-UHFFFAOYSA-N
XLogP5.51
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile with MolForge

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Related Compounds

N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 127041836
US10246456, Example 50
CID 118664470
N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 132057274
US11186582, Example 296
CID 118471091
US11186582, Example 297
CID 118471321
N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132056515
US11247990, Example 28
CID 138715166
2-methyl-N-[[2-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]-6-quinolyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 129908355
US12486251, Example 17
CID 166806612
US12486251, Example 16
CID 167430050
US12486251, Example 29
CID 167524034
US12486251, Example 20
CID 167524035

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile?
The IUPAC name of N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile (CID 156818672) is N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile.
What is the SMILES notation for N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile?
The canonical SMILES for N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile is C#N.CC.CC1COCc2ccc(C(=O)NCc3cc4nc(N5CCn6ncc(C(F)F)c6C5)ccc4cn3)cc21.
What is the InChIKey of N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile?
The InChIKey is AXTFDSXQDMAKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2.C2H6.CHN/c1-16-14-37-15-19-3-2-17(8-21(16)19)27(36)31-11-20-9-23-18(10-30-20)4-5-25(33-23)34-6-7-35-24(13-34)22(12-32-35)26(28)29;2*1-2/h2-5,8-10,12,16,26H,6-7,11,13-15H2,1H3,(H,31,36);1-2H3;1H.
What are the key properties of N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile?
N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile has a molecular weight of 561.64 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3,4-dihydro-1H-isochromene-6-carboxamide;ethane;formonitrile is sourced from PubChem (CID 156818672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).