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

C23H28F4N6 — CID 162648239

IUPACN-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F
InChIInChI=1S/C23H28F4N6/c1-15-11-18-17(4-6-20-19(18)13-31-32-20)22(33(15)14-23(25,26)27)21-5-3-16(12-30-21)29-10-9-28-8-2-7-24/h3-6,12-13,15,22,28-29H,2,7-11,14H2,1H3,(H,31,32)/t15-,22+/m1/s1
InChIKeyPUTTWXCQFZTZSR-QRQCRPRQSA-N
MW464.51 g/mol
LogP4.22
Rot. Bonds9

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

N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine (PubChem CID 162648239) has the molecular formula C23H28F4N6 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine
PubChem CID162648239
Molecular FormulaC23H28F4N6
Molecular Weight464.51 g/mol
Exact Mass464.23
IUPAC NameN-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F
InChIInChI=1S/C23H28F4N6/c1-15-11-18-17(4-6-20-19(18)13-31-32-20)22(33(15)14-23(25,26)27)21-5-3-16(12-30-21)29-10-9-28-8-2-7-24/h3-6,12-13,15,22,28-29H,2,7-11,14H2,1H3,(H,31,32)/t15-,22+/m1/s1
InChIKeyPUTTWXCQFZTZSR-QRQCRPRQSA-N
XLogP4.22
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine (CID 162648239) is N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F.
What is the InChIKey of N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine?
The InChIKey is PUTTWXCQFZTZSR-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H28F4N6/c1-15-11-18-17(4-6-20-19(18)13-31-32-20)22(33(15)14-23(25,26)27)21-5-3-16(12-30-21)29-10-9-28-8-2-7-24/h3-6,12-13,15,22,28-29H,2,7-11,14H2,1H3,(H,31,32)/t15-,22+/m1/s1.
What are the key properties of N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine?
N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine has a molecular weight of 464.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropropyl)-N'-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 162648239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).