(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one

C35H41FN2O2 — CID 130288657

IUPAC(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-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(CN3CC[C@@H](C)C3)c1)CC2)C1CC1
InChIInChI=1S/C35H41FN2O2/c1-21-13-14-38(19-21)20-29-16-27(9-11-30(29)31-15-22(2)37-18-32(31)36)33-12-10-25-5-8-28(17-34(25)40-33)35(26-6-7-26)23(3)24(4)39/h5,8-9,11,15-18,21,23,26,33,35H,6-7,10,12-14,19-20H2,1-4H3/t21-,23-,33?,35+/m1/s1
InChIKeyNADLMTBITHAGBX-AESIBHKZSA-N
MW540.72 g/mol
LogP7.82
Rot. Bonds8

About (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one

(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one (PubChem CID 130288657) has the molecular formula C35H41FN2O2 and a molecular weight of 540.72 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
PubChem CID130288657
Molecular FormulaC35H41FN2O2
Molecular Weight540.72 g/mol
Exact Mass540.32
IUPAC Name(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-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(CN3CC[C@@H](C)C3)c1)CC2)C1CC1
InChIInChI=1S/C35H41FN2O2/c1-21-13-14-38(19-21)20-29-16-27(9-11-30(29)31-15-22(2)37-18-32(31)36)33-12-10-25-5-8-28(17-34(25)40-33)35(26-6-7-26)23(3)24(4)39/h5,8-9,11,15-18,21,23,26,33,35H,6-7,10,12-14,19-20H2,1-4H3/t21-,23-,33?,35+/m1/s1
InChIKeyNADLMTBITHAGBX-AESIBHKZSA-N
XLogP7.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The IUPAC name of (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one (CID 130288657) is (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one.
What is the SMILES notation for (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-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(CN3CC[C@@H](C)C3)c1)CC2)C1CC1.
What is the InChIKey of (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The InChIKey is NADLMTBITHAGBX-AESIBHKZSA-N. The full InChI is InChI=1S/C35H41FN2O2/c1-21-13-14-38(19-21)20-29-16-27(9-11-30(29)31-15-22(2)37-18-32(31)36)33-12-10-25-5-8-28(17-34(25)40-33)35(26-6-7-26)23(3)24(4)39/h5,8-9,11,15-18,21,23,26,33,35H,6-7,10,12-14,19-20H2,1-4H3/t21-,23-,33?,35+/m1/s1.
What are the key properties of (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one has a molecular weight of 540.72 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one is sourced from PubChem (CID 130288657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).