(4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

C23H19F4N5O2 — CID 164798603

IUPAC(4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCn1ncc2c(N)nc3cc(F)c(C(=O)N4CC[C@H](Oc5ccc(C(F)(F)F)cc5)C4)cc3c21
InChIInChI=1S/C23H19F4N5O2/c1-31-20-16-8-15(18(24)9-19(16)30-21(28)17(20)10-29-31)22(33)32-7-6-14(11-32)34-13-4-2-12(3-5-13)23(25,26)27/h2-5,8-10,14H,6-7,11H2,1H3,(H2,28,30)/t14-/m0/s1
InChIKeySDHUAZHEXUPPTC-AWEZNQCLSA-N
MW473.43 g/mol
LogP4.16
Rot. Bonds3

About (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone

(4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 164798603) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
PubChem CID164798603
Molecular FormulaC23H19F4N5O2
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Name(4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
SMILESCn1ncc2c(N)nc3cc(F)c(C(=O)N4CC[C@H](Oc5ccc(C(F)(F)F)cc5)C4)cc3c21
InChIInChI=1S/C23H19F4N5O2/c1-31-20-16-8-15(18(24)9-19(16)30-21(28)17(20)10-29-31)22(33)32-7-6-14(11-32)34-13-4-2-12(3-5-13)23(25,26)27/h2-5,8-10,14H,6-7,11H2,1H3,(H2,28,30)/t14-/m0/s1
InChIKeySDHUAZHEXUPPTC-AWEZNQCLSA-N
XLogP4.16
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone (CID 164798603) is (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is Cn1ncc2c(N)nc3cc(F)c(C(=O)N4CC[C@H](Oc5ccc(C(F)(F)F)cc5)C4)cc3c21.
What is the InChIKey of (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is SDHUAZHEXUPPTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c1-31-20-16-8-15(18(24)9-19(16)30-21(28)17(20)10-29-31)22(33)32-7-6-14(11-32)34-13-4-2-12(3-5-13)23(25,26)27/h2-5,8-10,14H,6-7,11H2,1H3,(H2,28,30)/t14-/m0/s1.
What are the key properties of (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone?
(4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 473.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 164798603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).