(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one

C26H27F2N3O4 — CID 58542310

IUPAC(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
SMILESO=C(C[C@H]1CCC[C@@H]1O)[C@H](CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C26H27F2N3O4/c27-25(28)35-21-10-6-16(7-11-21)19-13-29-26(30-14-19)31-20-8-4-17(5-9-20)22(15-32)24(34)12-18-2-1-3-23(18)33/h4-11,13-14,18,22-23,25,32-33H,1-3,12,15H2,(H,29,30,31)/t18-,22-,23+/m1/s1
InChIKeySGRYQIIBGNRPPG-YSZBQJHXSA-N
MW483.52 g/mol
LogP4.68
Rot. Bonds10

About (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one

(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one (PubChem CID 58542310) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
PubChem CID58542310
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
SMILESO=C(C[C@H]1CCC[C@@H]1O)[C@H](CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C26H27F2N3O4/c27-25(28)35-21-10-6-16(7-11-21)19-13-29-26(30-14-19)31-20-8-4-17(5-9-20)22(15-32)24(34)12-18-2-1-3-23(18)33/h4-11,13-14,18,22-23,25,32-33H,1-3,12,15H2,(H,29,30,31)/t18-,22-,23+/m1/s1
InChIKeySGRYQIIBGNRPPG-YSZBQJHXSA-N
XLogP4.68
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one?
The IUPAC name of (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one (CID 58542310) is (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one.
What is the SMILES notation for (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one?
The canonical SMILES for (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one is O=C(C[C@H]1CCC[C@@H]1O)[C@H](CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1.
What is the InChIKey of (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one?
The InChIKey is SGRYQIIBGNRPPG-YSZBQJHXSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c27-25(28)35-21-10-6-16(7-11-21)19-13-29-26(30-14-19)31-20-8-4-17(5-9-20)22(15-32)24(34)12-18-2-1-3-23(18)33/h4-11,13-14,18,22-23,25,32-33H,1-3,12,15H2,(H,29,30,31)/t18-,22-,23+/m1/s1.
What are the key properties of (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one?
(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one has a molecular weight of 483.52 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one is sourced from PubChem (CID 58542310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).