4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide

C21H20F3N5O — CID 67606856

IUPAC4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)F)c3)ncnc12
InChIInChI=1S/C21H20F3N5O/c22-16-6-5-12(9-15(16)19(23)24)17(10-29-7-2-8-29)28-21-14-4-1-3-13(20(25)30)18(14)26-11-27-21/h1,3-6,9,11,17,19H,2,7-8,10H2,(H2,25,30)(H,26,27,28)/t17-/m1/s1
InChIKeyNNALRRYNHAXUPK-QGZVFWFLSA-N
MW415.42 g/mol
LogP3.66
Rot. Bonds7

About 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 67606856) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID67606856
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)F)c3)ncnc12
InChIInChI=1S/C21H20F3N5O/c22-16-6-5-12(9-15(16)19(23)24)17(10-29-7-2-8-29)28-21-14-4-1-3-13(20(25)30)18(14)26-11-27-21/h1,3-6,9,11,17,19H,2,7-8,10H2,(H2,25,30)(H,26,27,28)/t17-/m1/s1
InChIKeyNNALRRYNHAXUPK-QGZVFWFLSA-N
XLogP3.66
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide (CID 67606856) is 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)F)c3)ncnc12.
What is the InChIKey of 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is NNALRRYNHAXUPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-16-6-5-12(9-15(16)19(23)24)17(10-29-7-2-8-29)28-21-14-4-1-3-13(20(25)30)18(14)26-11-27-21/h1,3-6,9,11,17,19H,2,7-8,10H2,(H2,25,30)(H,26,27,28)/t17-/m1/s1.
What are the key properties of 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 67606856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).