(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one

C33H38FN3O3 — CID 130288654

IUPAC(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(C)ncc3F)c(CN3CCOCC3)n1)CC2)C1CC1
InChIInChI=1S/C33H38FN3O3/c1-20-16-27(28(34)18-35-20)26-9-10-29(36-30(26)19-37-12-14-39-15-13-37)31-11-8-23-4-7-25(17-32(23)40-31)33(24-5-6-24)21(2)22(3)38/h4,7,9-10,16-18,21,24,31,33H,5-6,8,11-15,19H2,1-3H3/t21-,31?,33+/m1/s1
InChIKeyONKSZCJRDWSCQW-BMJMYQBASA-N
MW543.68 g/mol
LogP6.21
Rot. Bonds8

About (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one

(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one (PubChem CID 130288654) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
PubChem CID130288654
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Name(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(C)ncc3F)c(CN3CCOCC3)n1)CC2)C1CC1
InChIInChI=1S/C33H38FN3O3/c1-20-16-27(28(34)18-35-20)26-9-10-29(36-30(26)19-37-12-14-39-15-13-37)31-11-8-23-4-7-25(17-32(23)40-31)33(24-5-6-24)21(2)22(3)38/h4,7,9-10,16-18,21,24,31,33H,5-6,8,11-15,19H2,1-3H3/t21-,31?,33+/m1/s1
InChIKeyONKSZCJRDWSCQW-BMJMYQBASA-N
XLogP6.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The IUPAC name of (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one (CID 130288654) is (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one.
What is the SMILES notation for (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one is CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(C)ncc3F)c(CN3CCOCC3)n1)CC2)C1CC1.
What is the InChIKey of (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The InChIKey is ONKSZCJRDWSCQW-BMJMYQBASA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-20-16-27(28(34)18-35-20)26-9-10-29(36-30(26)19-37-12-14-39-15-13-37)31-11-8-23-4-7-25(17-32(23)40-31)33(24-5-6-24)21(2)22(3)38/h4,7,9-10,16-18,21,24,31,33H,5-6,8,11-15,19H2,1-3H3/t21-,31?,33+/m1/s1.
What are the key properties of (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
(3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one has a molecular weight of 543.68 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclopropyl-4-[2-[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(morpholin-4-ylmethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one is sourced from PubChem (CID 130288654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).