(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

C25H29F4N5O — CID 162663818

IUPAC(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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C25H29F4N5O/c1-16-11-20-19(4-6-22-21(20)13-31-32-22)24(34(16)15-25(27,28)29)23-5-3-17(12-30-23)35-18-7-10-33(14-18)9-2-8-26/h3-6,12-13,16,18,24H,2,7-11,14-15H2,1H3,(H,31,32)/t16-,18+,24+/m1/s1
InChIKeyFXESDNFFQIPNSO-YLNUKYHNSA-N
MW491.53 g/mol
LogP4.67
Rot. Bonds7

About (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

(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 (PubChem CID 162663818) has the molecular formula C25H29F4N5O and a molecular weight of 491.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162663818
Molecular FormulaC25H29F4N5O
Molecular Weight491.53 g/mol
Exact Mass491.23
IUPAC Name(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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C25H29F4N5O/c1-16-11-20-19(4-6-22-21(20)13-31-32-22)24(34(16)15-25(27,28)29)23-5-3-17(12-30-23)35-18-7-10-33(14-18)9-2-8-26/h3-6,12-13,16,18,24H,2,7-11,14-15H2,1H3,(H,31,32)/t16-,18+,24+/m1/s1
InChIKeyFXESDNFFQIPNSO-YLNUKYHNSA-N
XLogP4.67
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is FXESDNFFQIPNSO-YLNUKYHNSA-N. The full InChI is InChI=1S/C25H29F4N5O/c1-16-11-20-19(4-6-22-21(20)13-31-32-22)24(34(16)15-25(27,28)29)23-5-3-17(12-30-23)35-18-7-10-33(14-18)9-2-8-26/h3-6,12-13,16,18,24H,2,7-11,14-15H2,1H3,(H,31,32)/t16-,18+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162663818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).