N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

C25H32F2N6 — CID 162663041

IUPACN'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC1(F)CC1
InChIInChI=1S/C25H32F2N6/c1-17-13-20-19(4-6-22-21(20)15-31-32-22)24(33(17)16-25(27)7-8-25)23-5-3-18(14-30-23)29-12-11-28-10-2-9-26/h3-6,14-15,17,24,28-29H,2,7-13,16H2,1H3,(H,31,32)/t17-,24+/m1/s1
InChIKeyUBXGOMHUKQAISL-OSPHWJPCSA-N
MW454.57 g/mol
LogP4.16
Rot. Bonds10

About N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (PubChem CID 162663041) has the molecular formula C25H32F2N6 and a molecular weight of 454.57 g/mol. Its IUPAC name is N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
PubChem CID162663041
Molecular FormulaC25H32F2N6
Molecular Weight454.57 g/mol
Exact Mass454.27
IUPAC NameN'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC1(F)CC1
InChIInChI=1S/C25H32F2N6/c1-17-13-20-19(4-6-22-21(20)15-31-32-22)24(33(17)16-25(27)7-8-25)23-5-3-18(14-30-23)29-12-11-28-10-2-9-26/h3-6,14-15,17,24,28-29H,2,7-13,16H2,1H3,(H,31,32)/t17-,24+/m1/s1
InChIKeyUBXGOMHUKQAISL-OSPHWJPCSA-N
XLogP4.16
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine with MolForge

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Related Compounds

Ly-364947
CID 447966
Camizestrant
CID 134453496
6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
CID 134453448
4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole
CID 71735206
N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467108
N-(2-(2,5-difluorophenyl)-5-methylpyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 54671061
(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
US10131663, Example 16
CID 134453497
US10131663, Example 29
CID 134453532
N-[1-(3-fluoropropyl)azetidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
CID 134453535
2-fluoro-6-[(6S,8R)-1-fluoro-8-methyl-7-(2,2,2-trifluoroethyl)-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453540
6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453542

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The IUPAC name of N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (CID 162663041) is N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC1(F)CC1.
What is the InChIKey of N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The InChIKey is UBXGOMHUKQAISL-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H32F2N6/c1-17-13-20-19(4-6-22-21(20)15-31-32-22)24(33(17)16-25(27)7-8-25)23-5-3-18(14-30-23)29-12-11-28-10-2-9-26/h3-6,14-15,17,24,28-29H,2,7-13,16H2,1H3,(H,31,32)/t17-,24+/m1/s1.
What are the key properties of N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine has a molecular weight of 454.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is sourced from PubChem (CID 162663041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).