(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile

C22H16ClF4N7O — CID 146624832

IUPAC(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
SMILESC=C(F)C(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C[C@@H]1C#N
InChIInChI=1S/C22H16ClF4N7O/c1-11(24)21(35)34-5-4-33(9-12(34)8-28)20-14-6-16(23)13(7-17(14)30-10-31-20)19-15(22(25,26)27)2-3-18(29)32-19/h2-3,6-7,10,12H,1,4-5,9H2,(H2,29,32)/t12-/m0/s1
InChIKeyJMABQEMLAAIRSB-LBPRGKRZSA-N
MW505.86 g/mol
LogP3.97
Rot. Bonds3

About (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile

(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile (PubChem CID 146624832) has the molecular formula C22H16ClF4N7O and a molecular weight of 505.86 g/mol. Its IUPAC name is (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
PubChem CID146624832
Molecular FormulaC22H16ClF4N7O
Molecular Weight505.86 g/mol
Exact Mass505.10
IUPAC Name(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
SMILESC=C(F)C(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C[C@@H]1C#N
InChIInChI=1S/C22H16ClF4N7O/c1-11(24)21(35)34-5-4-33(9-12(34)8-28)20-14-6-16(23)13(7-17(14)30-10-31-20)19-15(22(25,26)27)2-3-18(29)32-19/h2-3,6-7,10,12H,1,4-5,9H2,(H2,29,32)/t12-/m0/s1
InChIKeyJMABQEMLAAIRSB-LBPRGKRZSA-N
XLogP3.97
TPSA112.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?
The IUPAC name of (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile (CID 146624832) is (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile.
What is the SMILES notation for (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?
The canonical SMILES for (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile is C=C(F)C(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C[C@@H]1C#N.
What is the InChIKey of (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?
The InChIKey is JMABQEMLAAIRSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16ClF4N7O/c1-11(24)21(35)34-5-4-33(9-12(34)8-28)20-14-6-16(23)13(7-17(14)30-10-31-20)19-15(22(25,26)27)2-3-18(29)32-19/h2-3,6-7,10,12H,1,4-5,9H2,(H2,29,32)/t12-/m0/s1.
What are the key properties of (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile?
(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile has a molecular weight of 505.86 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 146624832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).