(2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C29H29BrF2N6O3 — CID 162587928

IUPAC(2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC=CC(F)(F)Oc1ccc(-c2ccc(-c3cnn4c(NC)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C29H29BrF2N6O3/c1-4-29(31,32)41-21-8-5-18(6-9-21)23-10-7-20(15-34-23)22-16-35-38-26(22)36-25(24(30)27(38)33-3)19-11-13-37(14-12-19)28(40)17(2)39/h4-10,15-17,19,33,39H,1,11-14H2,2-3H3/t17-/m1/s1
InChIKeySWNKJIYKQVBREE-QGZVFWFLSA-N
MW627.49 g/mol
LogP5.51
Rot. Bonds8

About (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 162587928) has the molecular formula C29H29BrF2N6O3 and a molecular weight of 627.49 g/mol. Its IUPAC name is (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID162587928
Molecular FormulaC29H29BrF2N6O3
Molecular Weight627.49 g/mol
Exact Mass626.15
IUPAC Name(2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC=CC(F)(F)Oc1ccc(-c2ccc(-c3cnn4c(NC)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C29H29BrF2N6O3/c1-4-29(31,32)41-21-8-5-18(6-9-21)23-10-7-20(15-34-23)22-16-35-38-26(22)36-25(24(30)27(38)33-3)19-11-13-37(14-12-19)28(40)17(2)39/h4-10,15-17,19,33,39H,1,11-14H2,2-3H3/t17-/m1/s1
InChIKeySWNKJIYKQVBREE-QGZVFWFLSA-N
XLogP5.51
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 162587928) is (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is C=CC(F)(F)Oc1ccc(-c2ccc(-c3cnn4c(NC)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1.
What is the InChIKey of (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is SWNKJIYKQVBREE-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29BrF2N6O3/c1-4-29(31,32)41-21-8-5-18(6-9-21)23-10-7-20(15-34-23)22-16-35-38-26(22)36-25(24(30)27(38)33-3)19-11-13-37(14-12-19)28(40)17(2)39/h4-10,15-17,19,33,39H,1,11-14H2,2-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 627.49 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-bromo-3-[6-[4-(1,1-difluoroprop-2-enoxy)phenyl]-3-pyridinyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 162587928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).