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

C34H39FN2O3 — CID 130288656

IUPAC(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-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](O)C3)c1)CC2)C1CC1
InChIInChI=1S/C34H39FN2O3/c1-20-14-30(31(35)17-36-20)29-10-8-25(15-27(29)18-37-13-12-28(39)19-37)32-11-9-23-4-7-26(16-33(23)40-32)34(24-5-6-24)21(2)22(3)38/h4,7-8,10,14-17,21,24,28,32,34,39H,5-6,9,11-13,18-19H2,1-3H3/t21-,28-,32?,34+/m1/s1
InChIKeyTUPWSKHTVMBBIF-XFOKZGNQSA-N
MW542.70 g/mol
LogP6.55
Rot. Bonds8

About (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one (PubChem CID 130288656) has the molecular formula C34H39FN2O3 and a molecular weight of 542.70 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
PubChem CID130288656
Molecular FormulaC34H39FN2O3
Molecular Weight542.70 g/mol
Exact Mass542.29
IUPAC Name(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-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](O)C3)c1)CC2)C1CC1
InChIInChI=1S/C34H39FN2O3/c1-20-14-30(31(35)17-36-20)29-10-8-25(15-27(29)18-37-13-12-28(39)19-37)32-11-9-23-4-7-26(16-33(23)40-32)34(24-5-6-24)21(2)22(3)38/h4,7-8,10,14-17,21,24,28,32,34,39H,5-6,9,11-13,18-19H2,1-3H3/t21-,28-,32?,34+/m1/s1
InChIKeyTUPWSKHTVMBBIF-XFOKZGNQSA-N
XLogP6.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956406
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
AP5 sodium
CID 145961418
(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
CID 57705806
(3S)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
CID 57706227
(3S)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 57707110
(2S,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118637996
(2R,3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638001
(3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642372
(3S)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642384
(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642390

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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one (CID 130288656) is (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-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](O)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-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one?
The InChIKey is TUPWSKHTVMBBIF-XFOKZGNQSA-N. The full InChI is InChI=1S/C34H39FN2O3/c1-20-14-30(31(35)17-36-20)29-10-8-25(15-27(29)18-37-13-12-28(39)19-37)32-11-9-23-4-7-26(16-33(23)40-32)34(24-5-6-24)21(2)22(3)38/h4,7-8,10,14-17,21,24,28,32,34,39H,5-6,9,11-13,18-19H2,1-3H3/t21-,28-,32?,34+/m1/s1.
What are the key properties of (3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one has a molecular weight of 542.70 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one is sourced from PubChem (CID 130288656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).