4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one

C31H28F4N6O3 — CID 67442609

IUPAC4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one
SMILESO=C1CN(c2nc(NC3CCN(C(=O)Cc4ccccc4-c4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CCN1
InChIInChI=1S/C31H28F4N6O3/c32-21-7-10-25-26(16-21)38-30(39-29(25)41-14-12-36-27(42)18-41)37-22-11-13-40(17-22)28(43)15-20-3-1-2-4-24(20)19-5-8-23(9-6-19)44-31(33,34)35/h1-10,16,22H,11-15,17-18H2,(H,36,42)(H,37,38,39)
InChIKeyPAGFPZZHVHGCLO-UHFFFAOYSA-N
MW608.60 g/mol
LogP4.53
Rot. Bonds7

About 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one

4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one (PubChem CID 67442609) has the molecular formula C31H28F4N6O3 and a molecular weight of 608.60 g/mol. Its IUPAC name is 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one
PubChem CID67442609
Molecular FormulaC31H28F4N6O3
Molecular Weight608.60 g/mol
Exact Mass608.22
IUPAC Name4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one
SMILESO=C1CN(c2nc(NC3CCN(C(=O)Cc4ccccc4-c4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CCN1
InChIInChI=1S/C31H28F4N6O3/c32-21-7-10-25-26(16-21)38-30(39-29(25)41-14-12-36-27(42)18-41)37-22-11-13-40(17-22)28(43)15-20-3-1-2-4-24(20)19-5-8-23(9-6-19)44-31(33,34)35/h1-10,16,22H,11-15,17-18H2,(H,36,42)(H,37,38,39)
InChIKeyPAGFPZZHVHGCLO-UHFFFAOYSA-N
XLogP4.53
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one?
The IUPAC name of 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one (CID 67442609) is 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one is O=C1CN(c2nc(NC3CCN(C(=O)Cc4ccccc4-c4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CCN1.
What is the InChIKey of 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one?
The InChIKey is PAGFPZZHVHGCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O3/c32-21-7-10-25-26(16-21)38-30(39-29(25)41-14-12-36-27(42)18-41)37-22-11-13-40(17-22)28(43)15-20-3-1-2-4-24(20)19-5-8-23(9-6-19)44-31(33,34)35/h1-10,16,22H,11-15,17-18H2,(H,36,42)(H,37,38,39).
What are the key properties of 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one?
4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one has a molecular weight of 608.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one is sourced from PubChem (CID 67442609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).