N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C23H22FN5O2 — CID 150080961

IUPACN-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIInChI=1S/C23H22FN5O2/c1-3-20(30)28-21-14(2)10-16(11-18(21)24)22(31)29-9-8-17(13-29)26-23-25-12-15-6-4-5-7-19(15)27-23/h3-7,10-12,17H,1,8-9,13H2,2H3,(H,28,30)(H,25,26,27)/t17-/m1/s1
InChIKeyDRGGVGJKEXYMTJ-QGZVFWFLSA-N
MW419.46 g/mol
LogP3.53
Rot. Bonds5

About N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 150080961) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID150080961
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIInChI=1S/C23H22FN5O2/c1-3-20(30)28-21-14(2)10-16(11-18(21)24)22(31)29-9-8-17(13-29)26-23-25-12-15-6-4-5-7-19(15)27-23/h3-7,10-12,17H,1,8-9,13H2,2H3,(H,28,30)(H,25,26,27)/t17-/m1/s1
InChIKeyDRGGVGJKEXYMTJ-QGZVFWFLSA-N
XLogP3.53
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 150080961) is N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F.
What is the InChIKey of N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is DRGGVGJKEXYMTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-3-20(30)28-21-14(2)10-16(11-18(21)24)22(31)29-9-8-17(13-29)26-23-25-12-15-6-4-5-7-19(15)27-23/h3-7,10-12,17H,1,8-9,13H2,2H3,(H,28,30)(H,25,26,27)/t17-/m1/s1.
What are the key properties of N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 419.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 150080961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).