1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one

C25H19ClF5N5O3 — CID 118494349

IUPAC1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)cn2[C@@H]1CCN(C(=O)C(Cl)CO)C1
InChIInChI=1S/C25H19ClF5N5O3/c26-15(9-37)25(38)35-4-3-11(7-35)36-8-14(19-23(32)33-10-34-24(19)36)13-2-1-12(5-16(13)27)39-22-20(30)17(28)6-18(29)21(22)31/h1-2,5-6,8,10-11,15,37H,3-4,7,9H2,(H2,32,33,34)/t11-,15?/m1/s1
InChIKeyIFEIJXBQRKHXDX-ZRKZCGFPSA-N
MW567.90 g/mol
LogP4.54
Rot. Bonds6

About 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one

1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one (PubChem CID 118494349) has the molecular formula C25H19ClF5N5O3 and a molecular weight of 567.90 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one
PubChem CID118494349
Molecular FormulaC25H19ClF5N5O3
Molecular Weight567.90 g/mol
Exact Mass567.11
IUPAC Name1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)cn2[C@@H]1CCN(C(=O)C(Cl)CO)C1
InChIInChI=1S/C25H19ClF5N5O3/c26-15(9-37)25(38)35-4-3-11(7-35)36-8-14(19-23(32)33-10-34-24(19)36)13-2-1-12(5-16(13)27)39-22-20(30)17(28)6-18(29)21(22)31/h1-2,5-6,8,10-11,15,37H,3-4,7,9H2,(H2,32,33,34)/t11-,15?/m1/s1
InChIKeyIFEIJXBQRKHXDX-ZRKZCGFPSA-N
XLogP4.54
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.90
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one (CID 118494349) is 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)cn2[C@@H]1CCN(C(=O)C(Cl)CO)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one?
The InChIKey is IFEIJXBQRKHXDX-ZRKZCGFPSA-N. The full InChI is InChI=1S/C25H19ClF5N5O3/c26-15(9-37)25(38)35-4-3-11(7-35)36-8-14(19-23(32)33-10-34-24(19)36)13-2-1-12(5-16(13)27)39-22-20(30)17(28)6-18(29)21(22)31/h1-2,5-6,8,10-11,15,37H,3-4,7,9H2,(H2,32,33,34)/t11-,15?/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one?
1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one has a molecular weight of 567.90 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-5-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-2-chloro-3-hydroxypropan-1-one is sourced from PubChem (CID 118494349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).