N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine

C26H32F4N6 — CID 162675739

IUPACN-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H32F4N6/c1-17-12-21-20(5-7-23-22(21)14-32-33-23)25(36(17)16-26(28,29)30)24-6-4-18(13-31-24)34(2)19-8-11-35(15-19)10-3-9-27/h4-7,13-14,17,19,25H,3,8-12,15-16H2,1-2H3,(H,32,33)/t17-,19+,25+/m1/s1
InChIKeyKTRMJKQOUKCMMD-MIAKESKMSA-N
MW504.58 g/mol
LogP4.73
Rot. Bonds7

About N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine

N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine (PubChem CID 162675739) has the molecular formula C26H32F4N6 and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
PubChem CID162675739
Molecular FormulaC26H32F4N6
Molecular Weight504.58 g/mol
Exact Mass504.26
IUPAC NameN-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H32F4N6/c1-17-12-21-20(5-7-23-22(21)14-32-33-23)25(36(17)16-26(28,29)30)24-6-4-18(13-31-24)34(2)19-8-11-35(15-19)10-3-9-27/h4-7,13-14,17,19,25H,3,8-12,15-16H2,1-2H3,(H,32,33)/t17-,19+,25+/m1/s1
InChIKeyKTRMJKQOUKCMMD-MIAKESKMSA-N
XLogP4.73
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
The IUPAC name of N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine (CID 162675739) is N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine.
What is the SMILES notation for N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
The canonical SMILES for N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
The InChIKey is KTRMJKQOUKCMMD-MIAKESKMSA-N. The full InChI is InChI=1S/C26H32F4N6/c1-17-12-21-20(5-7-23-22(21)14-32-33-23)25(36(17)16-26(28,29)30)24-6-4-18(13-31-24)34(2)19-8-11-35(15-19)10-3-9-27/h4-7,13-14,17,19,25H,3,8-12,15-16H2,1-2H3,(H,32,33)/t17-,19+,25+/m1/s1.
What are the key properties of N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine?
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine has a molecular weight of 504.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine is sourced from PubChem (CID 162675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).