1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde

C25H29F2N5O — CID 170727351

IUPAC1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC(C=O)CC3)nc2)N1CC(C)(F)F
InChIInChI=1S/C25H29F2N5O/c1-16-11-20-19(4-5-22-21(20)13-29-30-22)24(32(16)15-25(2,26)27)18-3-6-23(28-12-18)31-9-7-17(14-33)8-10-31/h3-6,12-14,16-17,24H,7-11,15H2,1-2H3,(H,29,30)/t16-,24-/m1/s1
InChIKeyRLVHOXVAVRYWBH-VOIUYBSRSA-N
MW453.54 g/mol
LogP4.36
Rot. Bonds5

About 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde

1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde (PubChem CID 170727351) has the molecular formula C25H29F2N5O and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde
PubChem CID170727351
Molecular FormulaC25H29F2N5O
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC(C=O)CC3)nc2)N1CC(C)(F)F
InChIInChI=1S/C25H29F2N5O/c1-16-11-20-19(4-5-22-21(20)13-29-30-22)24(32(16)15-25(2,26)27)18-3-6-23(28-12-18)31-9-7-17(14-33)8-10-31/h3-6,12-14,16-17,24H,7-11,15H2,1-2H3,(H,29,30)/t16-,24-/m1/s1
InChIKeyRLVHOXVAVRYWBH-VOIUYBSRSA-N
XLogP4.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde with MolForge

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Related Compounds

8-[5-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-3-carbaldehyde
CID 170727176
(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 175054290
1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
CID 134458798
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 163736386
(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 162663818
(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 167478847
(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 153366274
tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane
CID 142335589
2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 134453558
2,2-difluoro-3-[(8R)-6-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 139374331
(3R)-N-[3,5-dichloro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164855363
2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 138514700

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde (CID 170727351) is 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N3CCC(C=O)CC3)nc2)N1CC(C)(F)F.
What is the InChIKey of 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde?
The InChIKey is RLVHOXVAVRYWBH-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H29F2N5O/c1-16-11-20-19(4-5-22-21(20)13-29-30-22)24(32(16)15-25(2,26)27)18-3-6-23(28-12-18)31-9-7-17(14-33)8-10-31/h3-6,12-14,16-17,24H,7-11,15H2,1-2H3,(H,29,30)/t16-,24-/m1/s1.
What are the key properties of 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde?
1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde has a molecular weight of 453.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170727351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).