[6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol

C33H29F2N7O — CID 137387369

IUPAC[6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol
SMILESCn1c(C(O)N2CC(F)(F)C2)cc2ccc(-c3nc(Cc4ccccc4)cc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C33H29F2N7O/c1-41-28-15-24(8-7-23(28)14-29(41)32(43)42-19-33(34,35)20-42)31-39-27(13-21-5-3-2-4-6-21)16-30(40-31)38-26-11-9-22(10-12-26)25-17-36-37-18-25/h2-12,14-18,32,43H,13,19-20H2,1H3,(H,36,37)(H,38,39,40)
InChIKeyQOLKSALBBAXPOX-UHFFFAOYSA-N
MW577.64 g/mol
LogP6.30
Rot. Bonds8

About [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol

[6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol (PubChem CID 137387369) has the molecular formula C33H29F2N7O and a molecular weight of 577.64 g/mol. Its IUPAC name is [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol.

Molecular Properties

Compound Name[6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol
PubChem CID137387369
Molecular FormulaC33H29F2N7O
Molecular Weight577.64 g/mol
Exact Mass577.24
IUPAC Name[6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol
SMILESCn1c(C(O)N2CC(F)(F)C2)cc2ccc(-c3nc(Cc4ccccc4)cc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C33H29F2N7O/c1-41-28-15-24(8-7-23(28)14-29(41)32(43)42-19-33(34,35)20-42)31-39-27(13-21-5-3-2-4-6-21)16-30(40-31)38-26-11-9-22(10-12-26)25-17-36-37-18-25/h2-12,14-18,32,43H,13,19-20H2,1H3,(H,36,37)(H,38,39,40)
InChIKeyQOLKSALBBAXPOX-UHFFFAOYSA-N
XLogP6.30
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol?
The IUPAC name of [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol (CID 137387369) is [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol.
What is the SMILES notation for [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol?
The canonical SMILES for [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol is Cn1c(C(O)N2CC(F)(F)C2)cc2ccc(-c3nc(Cc4ccccc4)cc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol?
The InChIKey is QOLKSALBBAXPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N7O/c1-41-28-15-24(8-7-23(28)14-29(41)32(43)42-19-33(34,35)20-42)31-39-27(13-21-5-3-2-4-6-21)16-30(40-31)38-26-11-9-22(10-12-26)25-17-36-37-18-25/h2-12,14-18,32,43H,13,19-20H2,1H3,(H,36,37)(H,38,39,40).
What are the key properties of [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol?
[6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol has a molecular weight of 577.64 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-benzyl-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]-(3,3-difluoroazetidin-1-yl)methanol is sourced from PubChem (CID 137387369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).