4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C20H18F3N5O2 — CID 162541453

IUPAC4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H]3CNCC3c3cccc(OC(F)(F)F)c3)ncnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)30-12-4-1-3-11(7-12)15-8-25-9-16(15)28-19-14-6-2-5-13(18(24)29)17(14)26-10-27-19/h1-7,10,15-16,25H,8-9H2,(H2,24,29)(H,26,27,28)/t15?,16-/m0/s1
InChIKeySWVUIRWDSSXFJM-LYKKTTPLSA-N
MW417.39 g/mol
LogP2.79
Rot. Bonds5

About 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 162541453) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID162541453
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H]3CNCC3c3cccc(OC(F)(F)F)c3)ncnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)30-12-4-1-3-11(7-12)15-8-25-9-16(15)28-19-14-6-2-5-13(18(24)29)17(14)26-10-27-19/h1-7,10,15-16,25H,8-9H2,(H2,24,29)(H,26,27,28)/t15?,16-/m0/s1
InChIKeySWVUIRWDSSXFJM-LYKKTTPLSA-N
XLogP2.79
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 162541453) is 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@H]3CNCC3c3cccc(OC(F)(F)F)c3)ncnc12.
What is the InChIKey of 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is SWVUIRWDSSXFJM-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)30-12-4-1-3-11(7-12)15-8-25-9-16(15)28-19-14-6-2-5-13(18(24)29)17(14)26-10-27-19/h1-7,10,15-16,25H,8-9H2,(H2,24,29)(H,26,27,28)/t15?,16-/m0/s1.
What are the key properties of 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 162541453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).