(3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine

C23H27F2N5O2 — CID 137434150

IUPAC(3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](NCC4CC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C23H27F2N5O2/c1-12-16-8-15(31-3)9-17(24)21(16)28-22(20(12)23-27-13(2)29-32-23)30-7-6-19(18(25)11-30)26-10-14-4-5-14/h8-9,14,18-19,26H,4-7,10-11H2,1-3H3/t18-,19+/m0/s1
InChIKeyLCILCNOHLUWGNR-RBUKOAKNSA-N
MW443.50 g/mol
LogP3.97
Rot. Bonds6

About (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine

(3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine (PubChem CID 137434150) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine
PubChem CID137434150
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](NCC4CC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C23H27F2N5O2/c1-12-16-8-15(31-3)9-17(24)21(16)28-22(20(12)23-27-13(2)29-32-23)30-7-6-19(18(25)11-30)26-10-14-4-5-14/h8-9,14,18-19,26H,4-7,10-11H2,1-3H3/t18-,19+/m0/s1
InChIKeyLCILCNOHLUWGNR-RBUKOAKNSA-N
XLogP3.97
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine?
The IUPAC name of (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine (CID 137434150) is (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine.
What is the SMILES notation for (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine?
The canonical SMILES for (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine is COc1cc(F)c2nc(N3CC[C@@H](NCC4CC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine?
The InChIKey is LCILCNOHLUWGNR-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-12-16-8-15(31-3)9-17(24)21(16)28-22(20(12)23-27-13(2)29-32-23)30-7-6-19(18(25)11-30)26-10-14-4-5-14/h8-9,14,18-19,26H,4-7,10-11H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine?
(3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine has a molecular weight of 443.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(cyclopropylmethyl)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-amine is sourced from PubChem (CID 137434150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).