8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine

C24H18ClF2N5 — CID 170795336

IUPAC8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(F)F)nc2)n1)c1nc2cccn2c2cc(Cl)ccc12
InChIInChI=1S/C24H18ClF2N5/c1-24(26,27)20-11-8-15(14-28-20)18-5-3-6-21(29-18)31(2)23-17-10-9-16(25)13-19(17)32-12-4-7-22(32)30-23/h3-14H,1-2H3
InChIKeyYDSVSWKKZUMHGR-UHFFFAOYSA-N
MW449.89 g/mol
LogP6.48
Rot. Bonds4

About 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine

8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine (PubChem CID 170795336) has the molecular formula C24H18ClF2N5 and a molecular weight of 449.89 g/mol. Its IUPAC name is 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
PubChem CID170795336
Molecular FormulaC24H18ClF2N5
Molecular Weight449.89 g/mol
Exact Mass449.12
IUPAC Name8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(F)F)nc2)n1)c1nc2cccn2c2cc(Cl)ccc12
InChIInChI=1S/C24H18ClF2N5/c1-24(26,27)20-11-8-15(14-28-20)18-5-3-6-21(29-18)31(2)23-17-10-9-16(25)13-19(17)32-12-4-7-22(32)30-23/h3-14H,1-2H3
InChIKeyYDSVSWKKZUMHGR-UHFFFAOYSA-N
XLogP6.48
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine (CID 170795336) is 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(C)(F)F)nc2)n1)c1nc2cccn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
The InChIKey is YDSVSWKKZUMHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5/c1-24(26,27)20-11-8-15(14-28-20)18-5-3-6-21(29-18)31(2)23-17-10-9-16(25)13-19(17)32-12-4-7-22(32)30-23/h3-14H,1-2H3.
What are the key properties of 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine?
8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine has a molecular weight of 449.89 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-N-methylpyrrolo[1,2-a]quinazolin-5-amine is sourced from PubChem (CID 170795336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).