(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone

C25H26ClF2N7O2 — CID 16731225

IUPAC(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1
InChIInChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1
InChIKeySLUHYAXFRJQTGB-KRWDZBQOSA-N
MW529.98 g/mol
LogP4.28
Rot. Bonds7

About (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 16731225) has the molecular formula C25H26ClF2N7O2 and a molecular weight of 529.98 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone
PubChem CID16731225
Molecular FormulaC25H26ClF2N7O2
Molecular Weight529.98 g/mol
Exact Mass529.18
IUPAC Name(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1
InChIInChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1
InChIKeySLUHYAXFRJQTGB-KRWDZBQOSA-N
XLogP4.28
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone (CID 16731225) is (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is SLUHYAXFRJQTGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1.
What are the key properties of (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 529.98 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 16731225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).